REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1wb6_1_A DATA FIRST_RESID 803 DATA SEQUENCE SFKYESAVQY RPAPDSYLNP CPQAGRIVKE TYTGINGTKS LNVYLPYGYD DATA SEQUENCE PNKKYNIFYL MHGGGENENT IFSNDVKLQN ILDHAIMNGE LEPLIVVTPT DATA SEQUENCE FNGGNCTAQN FYQEFRQNVI PFVESKYSTY AESTTPQGIA ASRMHRGFGG DATA SEQUENCE FAMGGLTTWY VMVNCLDYVA YFMPLSGDYW YGNSPQDKAN SIAEAINRSG DATA SEQUENCE LSKREYFVFA ATGSEDIAYA NMNPQIEAMK ALPHFDYTSD FSKGNFYFLV DATA SEQUENCE APGATHWWGY VRHYIYDALP YFFHELEHHH HHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 803 S HA 0.000 nan 4.470 nan 0.000 0.327 803 S C 0.000 174.590 174.600 -0.016 0.000 1.055 803 S CA 0.000 58.188 58.200 -0.019 0.000 1.107 803 S CB 0.000 63.203 63.200 0.005 0.000 0.593 804 F N 5.370 125.246 119.950 -0.124 0.000 2.538 804 F HA 0.591 5.119 4.527 0.000 0.000 0.371 804 F C -0.128 175.550 175.800 -0.203 0.000 1.087 804 F CA 0.296 58.156 58.000 -0.234 0.000 1.250 804 F CB 0.586 39.319 39.000 -0.444 0.000 1.110 804 F HN 0.077 nan 8.300 nan 0.000 0.570 805 K N 6.459 126.118 120.400 -1.235 0.000 2.443 805 K HA 0.195 4.515 4.320 0.000 0.000 0.252 805 K C -1.325 174.463 176.600 -1.353 0.000 0.933 805 K CA -0.787 54.904 56.287 -0.993 0.000 0.792 805 K CB 1.534 33.778 32.500 -0.427 0.000 1.185 805 K HN 0.497 nan 8.250 nan 0.000 0.425 806 Y N 1.484 121.228 120.300 -0.926 0.000 2.610 806 Y HA -0.018 4.532 4.550 0.000 0.000 0.332 806 Y C 1.010 176.758 175.900 -0.254 0.000 1.201 806 Y CA 0.669 58.436 58.100 -0.554 0.000 1.465 806 Y CB 0.384 38.735 38.460 -0.181 0.000 1.283 806 Y HN 0.406 nan 8.280 nan 0.000 0.563 807 E N 0.174 120.453 120.200 0.131 0.000 2.222 807 E HA 0.252 4.603 4.350 0.000 0.000 0.267 807 E C 0.313 176.929 176.600 0.028 0.000 0.963 807 E CA -0.164 56.278 56.400 0.069 0.000 0.837 807 E CB 1.301 31.038 29.700 0.062 0.000 1.183 807 E HN 0.659 nan 8.360 nan 0.000 0.403 808 S N 0.319 116.000 115.700 -0.031 0.000 2.478 808 S HA 0.145 4.615 4.470 0.000 0.000 0.222 808 S C 0.905 175.402 174.600 -0.170 0.000 1.008 808 S CA 0.100 58.252 58.200 -0.081 0.000 0.928 808 S CB 0.382 63.573 63.200 -0.015 0.000 0.781 808 S HN 0.448 nan 8.310 nan 0.000 0.518 809 A N 1.316 124.053 122.820 -0.139 0.000 3.370 809 A HA 0.627 4.948 4.320 0.000 0.000 0.295 809 A C -0.245 177.294 177.584 -0.075 0.000 1.030 809 A CA -0.488 51.497 52.037 -0.086 0.000 0.883 809 A CB 0.381 19.449 19.000 0.113 0.000 1.191 809 A HN 0.348 nan 8.150 nan 0.000 0.507 810 V N 1.739 121.470 119.914 -0.306 0.000 2.788 810 V HA 0.136 4.256 4.120 0.000 0.000 0.307 810 V C -0.139 176.002 176.094 0.078 0.000 1.069 810 V CA 0.589 62.826 62.300 -0.104 0.000 1.173 810 V CB 0.917 32.623 31.823 -0.196 0.000 0.925 810 V HN 0.754 nan 8.190 nan 0.000 0.492 811 Q N 4.416 124.271 119.800 0.091 0.000 2.215 811 Q HA 0.270 4.610 4.340 0.000 0.000 0.256 811 Q C -0.727 175.365 176.000 0.154 0.000 0.972 811 Q CA -0.647 55.232 55.803 0.127 0.000 0.889 811 Q CB 1.696 30.486 28.738 0.087 0.000 1.281 811 Q HN 0.809 nan 8.270 nan 0.000 0.456 812 Y N 1.694 122.029 120.300 0.057 0.000 2.620 812 Y HA 0.064 4.614 4.550 0.000 0.000 0.330 812 Y C -0.266 175.680 175.900 0.076 0.000 1.186 812 Y CA 0.635 58.782 58.100 0.077 0.000 1.467 812 Y CB 0.435 38.927 38.460 0.054 0.000 1.262 812 Y HN 0.509 nan 8.280 nan 0.000 0.550 813 R N 8.576 128.732 120.500 -0.574 0.000 2.512 813 R HA 0.390 4.730 4.340 0.000 0.000 0.291 813 R C -3.159 172.798 176.300 -0.571 0.000 1.097 813 R CA -2.022 53.768 56.100 -0.517 0.000 0.940 813 R CB 1.568 31.766 30.300 -0.170 0.000 1.198 813 R HN 0.435 nan 8.270 nan 0.000 0.429 814 P HA 0.074 nan 4.420 nan 0.000 0.269 814 P C -0.498 176.616 177.300 -0.310 0.000 1.215 814 P CA -0.162 62.555 63.100 -0.637 0.000 0.780 814 P CB 0.810 32.001 31.700 -0.848 0.000 0.898 815 A N 4.162 126.854 122.820 -0.214 0.000 2.520 815 A HA 0.302 4.622 4.320 0.000 0.000 0.235 815 A C -1.955 175.318 177.584 -0.519 0.000 1.065 815 A CA -0.827 50.765 52.037 -0.741 0.000 0.764 815 A CB -1.666 16.799 19.000 -0.892 0.000 1.002 815 A HN 0.425 nan 8.150 nan 0.000 0.502 816 P HA 0.021 nan 4.420 nan 0.000 0.267 816 P C 0.014 177.183 177.300 -0.218 0.000 1.201 816 P CA -0.075 62.789 63.100 -0.393 0.000 0.775 816 P CB 0.433 31.887 31.700 -0.411 0.000 0.854 817 D N 0.598 120.929 120.400 -0.115 0.000 2.182 817 D HA -0.157 4.483 4.640 0.000 0.000 0.201 817 D C 1.753 178.033 176.300 -0.033 0.000 0.986 817 D CA 1.839 55.809 54.000 -0.051 0.000 0.847 817 D CB -0.704 40.077 40.800 -0.032 0.000 0.942 817 D HN 0.443 nan 8.370 nan 0.000 0.467 818 S N -0.105 115.573 115.700 -0.037 0.000 2.442 818 S HA -0.195 4.275 4.470 0.000 0.000 0.236 818 S C 1.857 176.371 174.600 -0.143 0.000 1.007 818 S CA 0.430 58.599 58.200 -0.052 0.000 0.965 818 S CB -0.623 62.550 63.200 -0.045 0.000 0.773 818 S HN 0.174 nan 8.310 nan 0.000 0.504 819 Y N 1.653 121.720 120.300 -0.388 0.000 2.571 819 Y HA 0.298 4.848 4.550 0.000 0.000 0.294 819 Y C 1.780 177.589 175.900 -0.152 0.000 1.141 819 Y CA -0.363 57.477 58.100 -0.434 0.000 1.308 819 Y CB -0.520 37.721 38.460 -0.366 0.000 1.002 819 Y HN 0.305 nan 8.280 nan 0.000 0.551 820 L N -0.626 120.611 121.223 0.024 0.000 2.558 820 L HA 0.038 4.378 4.340 0.000 0.000 0.225 820 L C 0.196 177.080 176.870 0.023 0.000 1.128 820 L CA 0.094 54.938 54.840 0.007 0.000 0.868 820 L CB -0.214 41.835 42.059 -0.017 0.000 1.006 820 L HN 0.029 nan 8.230 nan 0.000 0.454 821 N N -0.060 118.673 118.700 0.055 0.000 2.472 821 N HA 0.339 5.079 4.740 0.000 0.000 0.289 821 N C -2.465 173.124 175.510 0.132 0.000 1.156 821 N CA -1.812 51.279 53.050 0.068 0.000 0.940 821 N CB 0.706 39.222 38.487 0.049 0.000 1.200 821 N HN -0.274 nan 8.380 nan 0.000 0.511 822 P HA -0.003 nan 4.420 nan 0.000 0.266 822 P C -0.202 177.036 177.300 -0.103 0.000 1.195 822 P CA -0.117 62.961 63.100 -0.037 0.000 0.768 822 P CB 0.448 32.118 31.700 -0.050 0.000 0.838 823 C N 6.348 125.433 119.300 -0.360 0.000 2.341 823 C HA 0.439 4.899 4.460 0.000 0.000 0.338 823 C C -0.925 173.856 174.990 -0.349 0.000 1.257 823 C CA -2.071 56.585 59.018 -0.603 0.000 1.883 823 C CB 0.305 27.390 27.740 -1.092 0.000 2.334 823 C HN 0.554 nan 8.230 nan 0.000 0.524 824 P HA -0.083 nan 4.420 nan 0.000 0.220 824 P C 0.140 177.218 177.300 -0.370 0.000 1.148 824 P CA 1.291 64.247 63.100 -0.241 0.000 0.803 824 P CB -0.011 31.580 31.700 -0.182 0.000 0.782 825 Q N 0.266 119.728 119.800 -0.562 0.000 3.150 825 Q HA 0.450 4.790 4.340 0.000 0.000 0.297 825 Q C -0.239 175.405 176.000 -0.595 0.000 1.382 825 Q CA -0.537 54.605 55.803 -1.101 0.000 1.059 825 Q CB 0.161 28.217 28.738 -1.136 0.000 1.559 825 Q HN 0.105 nan 8.270 nan 0.000 0.548 826 A N 0.749 123.413 122.820 -0.260 0.000 2.320 826 A HA 0.580 4.900 4.320 0.000 0.000 0.287 826 A C 0.666 178.250 177.584 0.000 0.000 1.181 826 A CA -0.304 51.668 52.037 -0.108 0.000 0.831 826 A CB 0.578 19.515 19.000 -0.105 0.000 1.102 826 A HN 0.549 nan 8.150 nan 0.000 0.513 827 G N 1.301 110.033 108.800 -0.113 0.000 2.491 827 G HA2 0.367 4.327 3.960 0.000 0.000 0.238 827 G HA3 0.367 4.327 3.960 0.000 0.000 0.238 827 G C 0.348 175.002 174.900 -0.410 0.000 1.277 827 G CA -0.453 44.395 45.100 -0.419 0.000 0.851 827 G HN 0.964 nan 8.290 nan 0.000 0.573 828 R N 1.279 121.525 120.500 -0.424 0.000 2.438 828 R HA 0.336 4.676 4.340 0.000 0.000 0.287 828 R C -0.287 175.778 176.300 -0.392 0.000 1.077 828 R CA -0.389 55.517 56.100 -0.324 0.000 1.034 828 R CB 0.326 30.473 30.300 -0.255 0.000 0.993 828 R HN 0.403 nan 8.270 nan 0.000 0.459 829 I N 5.214 125.617 120.570 -0.278 0.000 2.362 829 I HA 0.232 4.402 4.170 0.000 0.000 0.289 829 I C -0.687 175.352 176.117 -0.130 0.000 0.994 829 I CA -0.990 60.162 61.300 -0.246 0.000 1.158 829 I CB 1.939 39.772 38.000 -0.278 0.000 1.315 829 I HN 0.317 nan 8.210 nan 0.000 0.451 830 V N 5.886 125.743 119.914 -0.095 0.000 2.384 830 V HA 0.293 4.414 4.120 0.000 0.000 0.287 830 V C 0.077 176.215 176.094 0.074 0.000 1.020 830 V CA -0.872 61.426 62.300 -0.004 0.000 0.850 830 V CB 1.554 33.391 31.823 0.025 0.000 0.987 830 V HN 0.584 nan 8.190 nan 0.000 0.436 831 K N 4.942 125.394 120.400 0.086 0.000 2.312 831 K HA 0.348 4.668 4.320 0.000 0.000 0.287 831 K C -0.196 176.501 176.600 0.161 0.000 1.062 831 K CA 0.265 56.622 56.287 0.117 0.000 0.934 831 K CB 0.555 33.103 32.500 0.081 0.000 1.027 831 K HN 0.654 nan 8.250 nan 0.000 0.478 832 E N 2.738 123.072 120.200 0.223 0.000 2.244 832 E HA 0.414 4.764 4.350 0.000 0.000 0.266 832 E C -0.749 175.981 176.600 0.217 0.000 0.914 832 E CA -0.799 55.785 56.400 0.306 0.000 0.794 832 E CB 2.064 32.091 29.700 0.545 0.000 1.210 832 E HN 0.645 nan 8.360 nan 0.000 0.414 833 T N 1.954 116.598 114.554 0.150 0.000 2.881 833 T HA 0.547 4.897 4.350 0.000 0.000 0.290 833 T C -1.052 173.565 174.700 -0.138 0.000 1.000 833 T CA -0.728 61.365 62.100 -0.012 0.000 0.978 833 T CB 0.462 69.318 68.868 -0.020 0.000 0.997 833 T HN 0.428 nan 8.240 nan 0.000 0.443 834 Y N -0.607 119.475 120.300 -0.364 0.000 2.644 834 Y HA 0.831 5.382 4.550 0.000 0.000 0.338 834 Y C -0.631 175.138 175.900 -0.219 0.000 1.119 834 Y CA -1.380 56.419 58.100 -0.502 0.000 1.060 834 Y CB 0.794 38.596 38.460 -1.097 0.000 1.294 834 Y HN 0.548 nan 8.280 nan 0.000 0.472 835 T N -0.100 114.396 114.554 -0.097 0.000 2.824 835 T HA 0.841 5.191 4.350 0.000 0.000 0.282 835 T C -0.064 174.684 174.700 0.080 0.000 0.993 835 T CA -0.154 61.895 62.100 -0.085 0.000 0.967 835 T CB 1.390 70.233 68.868 -0.041 0.000 0.960 835 T HN 1.284 nan 8.240 nan 0.000 0.441 836 G N 1.144 109.986 108.800 0.070 0.000 3.058 836 G HA2 0.540 4.500 3.960 0.000 0.000 0.282 836 G HA3 0.540 4.500 3.960 0.000 0.000 0.282 836 G C 0.728 175.666 174.900 0.063 0.000 1.248 836 G CA -0.705 44.474 45.100 0.132 0.000 0.822 836 G HN 0.919 nan 8.290 nan 0.000 0.579 837 I N -2.038 118.568 120.570 0.060 0.000 2.756 837 I HA 0.102 4.272 4.170 0.000 0.000 0.262 837 I C 0.630 176.761 176.117 0.024 0.000 1.225 837 I CA 0.864 62.181 61.300 0.028 0.000 1.472 837 I CB -0.028 37.976 38.000 0.008 0.000 1.094 837 I HN 0.054 nan 8.210 nan 0.000 0.454 838 N N 1.750 120.473 118.700 0.038 0.000 2.273 838 N HA 0.291 5.031 4.740 0.000 0.000 0.231 838 N C 0.718 176.231 175.510 0.005 0.000 1.134 838 N CA 0.850 53.921 53.050 0.035 0.000 0.856 838 N CB 1.052 39.584 38.487 0.075 0.000 1.068 838 N HN 0.639 nan 8.380 nan 0.000 0.510 839 G N 0.208 108.999 108.800 -0.015 0.000 2.615 839 G HA2 -0.247 3.714 3.960 0.000 0.000 0.218 839 G HA3 -0.247 3.714 3.960 0.000 0.000 0.218 839 G C -0.591 174.233 174.900 -0.127 0.000 1.339 839 G CA -0.699 44.372 45.100 -0.049 0.000 0.884 839 G HN 0.139 nan 8.290 nan 0.000 0.559 840 T N 2.010 116.480 114.554 -0.140 0.000 2.794 840 T HA 0.575 4.925 4.350 0.000 0.000 0.296 840 T C 0.409 174.946 174.700 -0.273 0.000 0.949 840 T CA 0.403 62.367 62.100 -0.227 0.000 1.101 840 T CB 0.853 69.636 68.868 -0.141 0.000 0.905 840 T HN 0.651 nan 8.240 nan 0.000 0.516 841 K N 1.477 121.571 120.400 -0.509 0.000 2.495 841 K HA 0.716 5.036 4.320 0.000 0.000 0.268 841 K C -0.798 175.540 176.600 -0.437 0.000 1.008 841 K CA -0.902 55.133 56.287 -0.419 0.000 0.882 841 K CB 2.260 34.540 32.500 -0.367 0.000 1.443 841 K HN 0.441 nan 8.250 nan 0.000 0.447 842 S N 0.376 116.006 115.700 -0.116 0.000 2.634 842 S HA 0.753 5.223 4.470 0.000 0.000 0.296 842 S C -1.462 173.270 174.600 0.219 0.000 1.104 842 S CA -0.866 57.367 58.200 0.055 0.000 0.920 842 S CB 1.270 64.491 63.200 0.035 0.000 1.111 842 S HN 0.484 nan 8.310 nan 0.000 0.493 843 L N -0.477 120.907 121.223 0.268 0.000 2.600 843 L HA 0.755 5.095 4.340 0.000 0.000 0.257 843 L C -1.232 175.769 176.870 0.219 0.000 1.048 843 L CA -0.786 54.209 54.840 0.259 0.000 0.869 843 L CB 1.078 43.347 42.059 0.350 0.000 1.482 843 L HN 0.394 nan 8.230 nan 0.000 0.408 844 N N -0.123 118.695 118.700 0.198 0.000 2.361 844 N HA 0.713 5.454 4.740 0.000 0.000 0.302 844 N C -1.448 174.192 175.510 0.216 0.000 1.074 844 N CA -0.399 52.783 53.050 0.221 0.000 0.850 844 N CB 2.832 41.508 38.487 0.316 0.000 1.228 844 N HN 0.521 nan 8.380 nan 0.000 0.491 845 V N 2.643 122.626 119.914 0.115 0.000 2.378 845 V HA 0.198 4.319 4.120 0.000 0.000 0.288 845 V C -0.724 175.294 176.094 -0.126 0.000 1.016 845 V CA -0.845 61.430 62.300 -0.042 0.000 0.840 845 V CB 0.875 32.540 31.823 -0.263 0.000 0.994 845 V HN 0.568 nan 8.190 nan 0.000 0.431 846 Y N 6.288 126.464 120.300 -0.206 0.000 2.365 846 Y HA 0.625 5.175 4.550 0.000 0.000 0.340 846 Y C -0.457 175.206 175.900 -0.396 0.000 1.016 846 Y CA -0.406 57.487 58.100 -0.344 0.000 1.196 846 Y CB 0.783 39.064 38.460 -0.298 0.000 1.167 846 Y HN 0.535 nan 8.280 nan 0.000 0.509 847 L N 9.541 130.232 121.223 -0.887 0.000 2.317 847 L HA 0.502 4.842 4.340 0.000 0.000 0.281 847 L C -2.137 174.157 176.870 -0.961 0.000 1.024 847 L CA -2.327 51.969 54.840 -0.907 0.000 0.810 847 L CB 1.621 43.119 42.059 -0.934 0.000 1.240 847 L HN 0.552 nan 8.230 nan 0.000 0.427 848 P HA -0.074 nan 4.420 nan 0.000 0.272 848 P C -0.913 176.255 177.300 -0.220 0.000 1.223 848 P CA -0.247 62.643 63.100 -0.349 0.000 0.784 848 P CB 0.499 32.136 31.700 -0.105 0.000 0.923 849 Y N 1.528 121.700 120.300 -0.212 0.000 2.717 849 Y HA 0.233 4.783 4.550 0.000 0.000 0.330 849 Y C 1.691 177.554 175.900 -0.062 0.000 1.217 849 Y CA 2.036 60.054 58.100 -0.136 0.000 1.506 849 Y CB -0.461 37.937 38.460 -0.104 0.000 1.268 849 Y HN 0.849 nan 8.280 nan 0.000 0.561 850 G N 3.892 112.342 108.800 -0.584 0.000 2.159 850 G HA2 -0.378 3.582 3.960 0.000 0.000 0.256 850 G HA3 -0.378 3.582 3.960 0.000 0.000 0.256 850 G C -0.115 174.706 174.900 -0.131 0.000 0.977 850 G CA -0.037 44.848 45.100 -0.359 0.000 0.652 850 G HN 0.973 nan 8.290 nan 0.000 0.531 851 Y N 1.911 122.059 120.300 -0.254 0.000 2.944 851 Y HA 0.339 4.889 4.550 0.000 0.000 0.340 851 Y C 0.122 175.968 175.900 -0.090 0.000 1.275 851 Y CA 0.492 58.438 58.100 -0.255 0.000 1.590 851 Y CB 0.619 38.852 38.460 -0.379 0.000 1.218 851 Y HN 0.189 nan 8.280 nan 0.000 0.576 852 D N 8.993 129.059 120.400 -0.556 0.000 2.505 852 D HA 0.268 4.908 4.640 0.000 0.000 0.250 852 D C -2.220 173.731 176.300 -0.581 0.000 1.164 852 D CA -2.367 51.369 54.000 -0.440 0.000 0.870 852 D CB 1.880 42.586 40.800 -0.156 0.000 1.160 852 D HN 0.329 nan 8.370 nan 0.000 0.549 853 P HA -0.049 nan 4.420 nan 0.000 0.231 853 P C 0.721 177.917 177.300 -0.172 0.000 1.158 853 P CA 0.445 63.335 63.100 -0.350 0.000 0.763 853 P CB 0.367 31.973 31.700 -0.157 0.000 0.805 854 N N -0.210 118.385 118.700 -0.175 0.000 2.336 854 N HA 0.038 4.778 4.740 0.000 0.000 0.189 854 N C 0.277 175.687 175.510 -0.166 0.000 1.113 854 N CA 0.197 53.162 53.050 -0.142 0.000 0.858 854 N CB 0.339 38.756 38.487 -0.117 0.000 0.970 854 N HN 0.244 nan 8.380 nan 0.000 0.471 855 K N 0.522 120.805 120.400 -0.196 0.000 2.211 855 K HA 0.384 4.704 4.320 0.000 0.000 0.237 855 K C -0.494 175.866 176.600 -0.399 0.000 1.002 855 K CA -0.503 55.600 56.287 -0.307 0.000 0.885 855 K CB 1.679 33.963 32.500 -0.360 0.000 1.136 855 K HN -0.156 nan 8.250 nan 0.000 0.448 856 K N 1.546 121.588 120.400 -0.598 0.000 2.244 856 K HA 0.331 4.651 4.320 0.000 0.000 0.260 856 K C -1.303 174.836 176.600 -0.767 0.000 0.951 856 K CA -0.570 55.280 56.287 -0.728 0.000 0.826 856 K CB 1.057 32.797 32.500 -1.267 0.000 1.108 856 K HN 0.381 nan 8.250 nan 0.000 0.433 857 Y N 0.914 121.121 120.300 -0.154 0.000 2.429 857 Y HA 0.219 4.769 4.550 0.000 0.000 0.342 857 Y C 0.380 176.363 175.900 0.139 0.000 1.004 857 Y CA -0.862 57.273 58.100 0.059 0.000 1.075 857 Y CB 1.403 39.918 38.460 0.092 0.000 1.214 857 Y HN 0.583 nan 8.280 nan 0.000 0.455 858 N N 2.389 121.233 118.700 0.240 0.000 2.329 858 N HA 0.184 4.924 4.740 0.000 0.000 0.237 858 N C -1.182 174.268 175.510 -0.100 0.000 1.258 858 N CA 0.203 53.168 53.050 -0.141 0.000 0.866 858 N CB 0.725 38.841 38.487 -0.618 0.000 1.102 858 N HN 0.520 nan 8.380 nan 0.000 0.440 859 I N 1.255 121.712 120.570 -0.190 0.000 2.619 859 I HA 0.425 4.595 4.170 0.000 0.000 0.292 859 I C -1.733 174.483 176.117 0.164 0.000 1.100 859 I CA -0.788 60.500 61.300 -0.020 0.000 1.043 859 I CB 1.176 39.174 38.000 -0.003 0.000 1.239 859 I HN 0.404 nan 8.210 nan 0.000 0.420 860 F N 8.040 127.996 119.950 0.010 0.000 2.499 860 F HA 0.544 5.072 4.527 0.000 0.000 0.333 860 F C -1.701 174.078 175.800 -0.035 0.000 1.138 860 F CA -0.668 57.444 58.000 0.188 0.000 0.945 860 F CB 0.976 40.144 39.000 0.279 0.000 1.181 860 F HN 0.270 nan 8.300 nan 0.000 0.435 861 Y N 6.379 126.472 120.300 -0.345 0.000 2.320 861 Y HA 0.603 5.153 4.550 0.000 0.000 0.334 861 Y C -0.709 174.439 175.900 -1.253 0.000 1.055 861 Y CA -0.786 56.969 58.100 -0.575 0.000 1.143 861 Y CB 1.555 39.834 38.460 -0.302 0.000 1.193 861 Y HN 0.555 nan 8.280 nan 0.000 0.477 862 L N 5.187 125.941 121.223 -0.781 0.000 2.441 862 L HA 0.572 4.912 4.340 0.000 0.000 0.270 862 L C -1.327 175.305 176.870 -0.396 0.000 0.973 862 L CA -0.931 53.488 54.840 -0.702 0.000 0.842 862 L CB 1.442 43.196 42.059 -0.509 0.000 1.239 862 L HN 0.684 nan 8.230 nan 0.000 0.406 863 M N 4.324 123.740 119.600 -0.306 0.000 2.300 863 M HA 0.421 4.902 4.480 0.000 0.000 0.348 863 M C -0.210 176.111 176.300 0.036 0.000 1.151 863 M CA -0.122 55.072 55.300 -0.178 0.000 1.046 863 M CB 0.841 33.384 32.600 -0.095 0.000 1.647 863 M HN 0.765 nan 8.290 nan 0.000 0.451 864 H N 1.919 121.009 119.070 0.034 0.000 2.654 864 H HA 0.675 5.231 4.556 0.000 0.000 0.376 864 H C 0.376 175.848 175.328 0.241 0.000 1.503 864 H CA -0.296 55.871 56.048 0.199 0.000 1.464 864 H CB -0.136 29.614 29.762 -0.021 0.000 1.565 864 H HN 0.719 nan 8.280 nan 0.000 0.614 865 G N -1.593 107.536 108.800 0.547 0.000 2.642 865 G HA2 0.472 4.432 3.960 0.000 0.000 0.291 865 G HA3 0.472 4.432 3.960 0.000 0.000 0.291 865 G C 0.020 175.212 174.900 0.486 0.000 1.345 865 G CA -0.862 44.443 45.100 0.342 0.000 1.043 865 G HN 0.885 nan 8.290 nan 0.000 0.528 866 G N -1.947 107.076 108.800 0.370 0.000 2.380 866 G HA2 0.494 4.454 3.960 0.000 0.000 0.242 866 G HA3 0.494 4.454 3.960 0.000 0.000 0.242 866 G C 1.216 176.290 174.900 0.289 0.000 1.298 866 G CA 0.849 46.179 45.100 0.385 0.000 0.878 866 G HN 1.972 nan 8.290 nan 0.000 0.542 867 G N 1.181 110.132 108.800 0.252 0.000 2.179 867 G HA2 -0.234 3.726 3.960 0.000 0.000 0.260 867 G HA3 -0.234 3.726 3.960 0.000 0.000 0.260 867 G C 0.310 175.255 174.900 0.076 0.000 0.977 867 G CA 0.832 46.024 45.100 0.154 0.000 0.641 867 G HN 0.777 nan 8.290 nan 0.000 0.533 868 E N -0.024 120.193 120.200 0.027 0.000 2.405 868 E HA 0.634 4.984 4.350 0.000 0.000 0.249 868 E C 0.269 176.433 176.600 -0.727 0.000 1.028 868 E CA -0.393 55.891 56.400 -0.194 0.000 0.897 868 E CB 0.912 30.616 29.700 0.006 0.000 1.262 868 E HN 0.433 nan 8.360 nan 0.000 0.442 869 N N -1.200 116.987 118.700 -0.854 0.000 3.204 869 N HA -0.026 4.714 4.740 0.000 0.000 0.285 869 N C 0.281 175.435 175.510 -0.592 0.000 1.536 869 N CA -0.631 51.898 53.050 -0.868 0.000 0.832 869 N CB 0.143 38.416 38.487 -0.357 0.000 1.645 869 N HN 0.434 nan 8.380 nan 0.000 0.586 870 E N -0.387 119.653 120.200 -0.267 0.000 2.333 870 E HA -0.148 4.202 4.350 0.000 0.000 0.198 870 E C -0.267 176.261 176.600 -0.120 0.000 1.007 870 E CA 1.086 57.428 56.400 -0.097 0.000 0.845 870 E CB -0.500 29.206 29.700 0.010 0.000 0.766 870 E HN 0.563 nan 8.360 nan 0.000 0.507 871 N N 0.563 119.179 118.700 -0.140 0.000 2.325 871 N HA 0.018 4.758 4.740 0.000 0.000 0.182 871 N C 1.264 176.674 175.510 -0.166 0.000 1.088 871 N CA 0.725 53.714 53.050 -0.101 0.000 0.879 871 N CB 0.203 38.656 38.487 -0.058 0.000 0.983 871 N HN 0.151 nan 8.380 nan 0.000 0.471 872 T N 1.897 116.305 114.554 -0.243 0.000 2.708 872 T HA 0.016 4.366 4.350 0.000 0.000 0.266 872 T C 2.070 176.511 174.700 -0.432 0.000 1.037 872 T CA 0.746 62.679 62.100 -0.279 0.000 1.146 872 T CB -0.053 68.669 68.868 -0.244 0.000 0.865 872 T HN 0.171 nan 8.240 nan 0.000 0.435 873 I N 0.051 120.266 120.570 -0.592 0.000 2.394 873 I HA -0.086 4.085 4.170 0.000 0.000 0.251 873 I C 1.155 176.916 176.117 -0.594 0.000 1.136 873 I CA 1.113 61.898 61.300 -0.859 0.000 1.425 873 I CB -0.173 37.252 38.000 -0.958 0.000 1.079 873 I HN 0.173 nan 8.210 nan 0.000 0.425 874 F N 0.523 120.315 119.950 -0.264 0.000 2.660 874 F HA 0.159 4.686 4.527 0.000 0.000 0.302 874 F C 1.601 177.306 175.800 -0.158 0.000 1.103 874 F CA -0.824 57.063 58.000 -0.188 0.000 1.340 874 F CB -1.005 37.923 39.000 -0.119 0.000 1.048 874 F HN -0.061 nan 8.300 nan 0.000 0.551 875 S N -0.406 115.264 115.700 -0.051 0.000 2.655 875 S HA 0.134 4.604 4.470 0.000 0.000 0.265 875 S C 1.255 175.816 174.600 -0.065 0.000 1.240 875 S CA -0.578 57.589 58.200 -0.056 0.000 0.986 875 S CB 0.694 63.841 63.200 -0.088 0.000 0.985 875 S HN 0.161 nan 8.310 nan 0.000 0.562 876 N N 1.042 119.717 118.700 -0.042 0.000 2.519 876 N HA -0.053 4.687 4.740 0.000 0.000 0.186 876 N C 0.515 176.001 175.510 -0.039 0.000 1.062 876 N CA 0.795 53.824 53.050 -0.034 0.000 0.910 876 N CB -0.490 37.989 38.487 -0.013 0.000 0.958 876 N HN 0.601 nan 8.380 nan 0.000 0.445 877 D N -0.600 119.768 120.400 -0.053 0.000 2.347 877 D HA 0.025 4.665 4.640 0.000 0.000 0.215 877 D C 1.521 177.749 176.300 -0.120 0.000 0.976 877 D CA 0.408 54.390 54.000 -0.030 0.000 0.884 877 D CB 0.680 41.483 40.800 0.004 0.000 0.915 877 D HN 0.106 nan 8.370 nan 0.000 0.526 878 V N -0.529 119.252 119.914 -0.222 0.000 3.177 878 V HA 0.060 4.180 4.120 0.000 0.000 0.219 878 V C 0.459 176.394 176.094 -0.264 0.000 1.344 878 V CA -0.323 61.764 62.300 -0.354 0.000 1.324 878 V CB 0.496 31.904 31.823 -0.693 0.000 1.165 878 V HN -0.001 nan 8.190 nan 0.000 0.510 879 K N 0.005 120.295 120.400 -0.183 0.000 3.192 879 K HA -0.238 4.082 4.320 0.000 0.000 0.278 879 K C 0.816 177.361 176.600 -0.091 0.000 1.164 879 K CA 0.650 56.878 56.287 -0.098 0.000 0.816 879 K CB -1.728 30.721 32.500 -0.084 0.000 1.256 879 K HN 0.350 nan 8.250 nan 0.000 0.497 880 L N 1.958 123.124 121.223 -0.095 0.000 2.131 880 L HA -0.221 4.119 4.340 0.000 0.000 0.210 880 L C 2.793 179.643 176.870 -0.033 0.000 1.092 880 L CA 2.160 56.951 54.840 -0.082 0.000 0.759 880 L CB -0.274 41.708 42.059 -0.127 0.000 0.903 880 L HN 0.410 nan 8.230 nan 0.000 0.435 881 Q N -1.023 118.788 119.800 0.019 0.000 2.181 881 Q HA -0.237 4.103 4.340 0.000 0.000 0.205 881 Q C 1.510 177.448 176.000 -0.103 0.000 0.980 881 Q CA 1.854 57.554 55.803 -0.171 0.000 0.862 881 Q CB -0.917 27.667 28.738 -0.257 0.000 0.905 881 Q HN 0.542 nan 8.270 nan 0.000 0.429 882 N N 1.306 119.970 118.700 -0.060 0.000 2.142 882 N HA -0.012 4.728 4.740 0.000 0.000 0.186 882 N C 2.080 177.612 175.510 0.036 0.000 1.023 882 N CA 1.276 54.314 53.050 -0.021 0.000 0.852 882 N CB -0.319 38.180 38.487 0.019 0.000 0.998 882 N HN 0.318 nan 8.380 nan 0.000 0.424 883 I N 0.965 121.540 120.570 0.008 0.000 2.179 883 I HA -0.241 3.930 4.170 0.000 0.000 0.242 883 I C 2.051 178.190 176.117 0.037 0.000 1.088 883 I CA 0.866 62.191 61.300 0.042 0.000 1.357 883 I CB -0.291 37.697 38.000 -0.021 0.000 1.051 883 I HN 0.052 nan 8.210 nan 0.000 0.409 884 L N 0.235 121.424 121.223 -0.056 0.000 2.012 884 L HA -0.266 4.074 4.340 0.000 0.000 0.210 884 L C 2.276 179.139 176.870 -0.012 0.000 1.073 884 L CA 1.393 56.175 54.840 -0.096 0.000 0.748 884 L CB -0.805 40.992 42.059 -0.437 0.000 0.891 884 L HN 0.272 nan 8.230 nan 0.000 0.431 885 D N -0.984 119.399 120.400 -0.029 0.000 2.092 885 D HA -0.198 4.443 4.640 0.000 0.000 0.193 885 D C 2.174 178.375 176.300 -0.166 0.000 0.994 885 D CA 1.351 55.312 54.000 -0.066 0.000 0.828 885 D CB -0.323 40.364 40.800 -0.188 0.000 0.963 885 D HN 0.394 nan 8.370 nan 0.000 0.450 886 H N 0.219 119.132 119.070 -0.262 0.000 2.389 886 H HA 0.051 4.607 4.556 0.000 0.000 0.299 886 H C 2.048 177.160 175.328 -0.360 0.000 1.081 886 H CA 1.225 56.980 56.048 -0.489 0.000 1.345 886 H CB -0.054 29.084 29.762 -1.039 0.000 1.393 886 H HN 0.093 nan 8.280 nan 0.000 0.520 887 A N 1.065 123.881 122.820 -0.007 0.000 1.898 887 A HA -0.095 4.225 4.320 0.000 0.000 0.216 887 A C 2.617 180.262 177.584 0.102 0.000 1.181 887 A CA 1.019 53.170 52.037 0.191 0.000 0.620 887 A CB -0.675 18.525 19.000 0.334 0.000 0.819 887 A HN 0.254 nan 8.150 nan 0.000 0.442 888 I N -0.834 119.774 120.570 0.065 0.000 2.252 888 I HA -0.267 3.903 4.170 0.000 0.000 0.245 888 I C 2.707 178.846 176.117 0.037 0.000 1.102 888 I CA 1.795 63.135 61.300 0.067 0.000 1.385 888 I CB -0.251 37.811 38.000 0.104 0.000 1.064 888 I HN 0.501 nan 8.210 nan 0.000 0.414 889 M N 0.824 120.416 119.600 -0.014 0.000 2.159 889 M HA -0.203 4.277 4.480 0.000 0.000 0.263 889 M C 1.386 177.680 176.300 -0.011 0.000 1.063 889 M CA 1.912 57.186 55.300 -0.044 0.000 1.110 889 M CB -0.145 32.374 32.600 -0.135 0.000 1.374 889 M HN 0.168 nan 8.290 nan 0.000 0.411 890 N N 0.245 118.952 118.700 0.010 0.000 2.461 890 N HA 0.126 4.866 4.740 0.000 0.000 0.188 890 N C 1.064 176.608 175.510 0.056 0.000 1.134 890 N CA 1.095 54.172 53.050 0.045 0.000 0.878 890 N CB 0.328 38.873 38.487 0.098 0.000 0.972 890 N HN 0.676 nan 8.380 nan 0.000 0.456 891 G N 0.771 109.601 108.800 0.050 0.000 2.157 891 G HA2 -0.302 3.658 3.960 0.000 0.000 0.248 891 G HA3 -0.302 3.658 3.960 0.000 0.000 0.248 891 G C 0.811 175.739 174.900 0.046 0.000 0.979 891 G CA 0.430 45.553 45.100 0.038 0.000 0.650 891 G HN 0.438 nan 8.290 nan 0.000 0.529 892 E N -1.222 119.024 120.200 0.076 0.000 2.152 892 E HA 0.200 4.550 4.350 0.000 0.000 0.192 892 E C 0.846 177.442 176.600 -0.006 0.000 0.983 892 E CA 0.843 57.287 56.400 0.074 0.000 0.818 892 E CB 0.333 30.128 29.700 0.158 0.000 0.758 892 E HN 0.470 nan 8.360 nan 0.000 0.467 893 L N 1.341 122.569 121.223 0.008 0.000 2.409 893 L HA 0.266 4.606 4.340 0.000 0.000 0.272 893 L C -0.980 175.903 176.870 0.023 0.000 0.980 893 L CA -0.604 54.218 54.840 -0.031 0.000 0.826 893 L CB 1.867 43.924 42.059 -0.003 0.000 1.268 893 L HN -0.201 nan 8.230 nan 0.000 0.407 894 E N 5.863 126.082 120.200 0.032 0.000 2.392 894 E HA 0.205 4.555 4.350 0.000 0.000 0.264 894 E C -2.188 174.490 176.600 0.130 0.000 1.024 894 E CA -1.541 54.911 56.400 0.086 0.000 0.903 894 E CB 0.194 29.972 29.700 0.129 0.000 0.963 894 E HN 0.455 nan 8.360 nan 0.000 0.432 895 P HA -0.021 nan 4.420 nan 0.000 0.265 895 P C -0.624 176.864 177.300 0.314 0.000 1.193 895 P CA 0.564 63.810 63.100 0.243 0.000 0.765 895 P CB 0.296 32.187 31.700 0.317 0.000 0.823 896 L N 0.372 121.740 121.223 0.242 0.000 2.568 896 L HA 0.612 4.952 4.340 0.000 0.000 0.257 896 L C -1.075 175.868 176.870 0.120 0.000 1.024 896 L CA -1.416 53.549 54.840 0.208 0.000 0.854 896 L CB 1.517 43.670 42.059 0.156 0.000 1.460 896 L HN 0.069 nan 8.230 nan 0.000 0.409 897 I N 1.903 122.503 120.570 0.050 0.000 2.365 897 I HA 0.481 4.651 4.170 0.000 0.000 0.291 897 I C -0.568 175.581 176.117 0.054 0.000 1.004 897 I CA -0.778 60.498 61.300 -0.039 0.000 1.311 897 I CB 1.808 39.710 38.000 -0.163 0.000 1.401 897 I HN 0.305 nan 8.210 nan 0.000 0.491 898 V N 7.120 127.111 119.914 0.128 0.000 2.487 898 V HA 0.406 4.526 4.120 0.000 0.000 0.298 898 V C -0.205 175.933 176.094 0.074 0.000 1.028 898 V CA -0.668 61.709 62.300 0.127 0.000 0.860 898 V CB 2.028 33.964 31.823 0.189 0.000 0.991 898 V HN 0.382 nan 8.190 nan 0.000 0.427 899 V N 3.647 123.505 119.914 -0.093 0.000 2.495 899 V HA 0.566 4.686 4.120 0.000 0.000 0.298 899 V C 0.272 176.340 176.094 -0.043 0.000 1.031 899 V CA -0.463 61.809 62.300 -0.047 0.000 0.871 899 V CB 2.176 33.913 31.823 -0.143 0.000 0.988 899 V HN 0.995 nan 8.190 nan 0.000 0.432 900 T N 3.421 117.974 114.554 -0.001 0.000 3.053 900 T HA 0.527 4.877 4.350 0.000 0.000 0.363 900 T C -2.389 172.326 174.700 0.026 0.000 1.239 900 T CA -1.732 60.302 62.100 -0.110 0.000 1.071 900 T CB 1.559 70.211 68.868 -0.360 0.000 1.089 900 T HN 0.477 nan 8.240 nan 0.000 0.527 901 P HA 0.574 nan 4.420 nan 0.000 0.317 901 P C -0.405 176.923 177.300 0.047 0.000 1.307 901 P CA -0.316 62.883 63.100 0.165 0.000 0.749 901 P CB 1.144 33.045 31.700 0.336 0.000 1.377 902 T N -1.351 113.235 114.554 0.054 0.000 2.916 902 T HA 0.516 4.866 4.350 0.000 0.000 0.305 902 T C -0.111 174.543 174.700 -0.078 0.000 1.119 902 T CA -0.529 61.577 62.100 0.009 0.000 1.008 902 T CB 0.275 69.216 68.868 0.122 0.000 1.129 902 T HN 0.245 nan 8.240 nan 0.000 0.480 903 F N 1.712 121.595 119.950 -0.110 0.000 2.732 903 F HA 0.536 5.063 4.527 0.000 0.000 0.303 903 F C 0.472 176.345 175.800 0.122 0.000 1.110 903 F CA -1.262 56.730 58.000 -0.014 0.000 1.355 903 F CB -0.800 38.121 39.000 -0.132 0.000 1.081 903 F HN 0.236 nan 8.300 nan 0.000 0.565 904 N N 1.555 120.398 118.700 0.237 0.000 2.424 904 N HA 0.494 5.234 4.740 0.000 0.000 0.257 904 N C 0.447 176.057 175.510 0.167 0.000 1.250 904 N CA 0.856 54.032 53.050 0.211 0.000 0.946 904 N CB 0.857 39.401 38.487 0.095 0.000 1.175 904 N HN 0.492 nan 8.380 nan 0.000 0.477 905 G N -1.354 107.521 108.800 0.125 0.000 2.784 905 G HA2 0.413 4.373 3.960 0.000 0.000 0.686 905 G HA3 0.413 4.373 3.960 0.000 0.000 0.686 905 G C 0.336 175.283 174.900 0.078 0.000 1.156 905 G CA 0.025 45.173 45.100 0.079 0.000 0.757 905 G HN 0.992 nan 8.290 nan 0.000 0.642 906 G N 1.608 110.437 108.800 0.048 0.000 2.611 906 G HA2 -0.283 3.677 3.960 0.000 0.000 0.301 906 G HA3 -0.283 3.677 3.960 0.000 0.000 0.301 906 G C 0.954 175.883 174.900 0.048 0.000 1.233 906 G CA 1.072 46.195 45.100 0.039 0.000 0.993 906 G HN 1.815 nan 8.290 nan 0.000 0.553 907 N N -0.010 118.716 118.700 0.044 0.000 2.322 907 N HA 0.170 4.910 4.740 0.000 0.000 0.194 907 N C 0.623 176.165 175.510 0.052 0.000 1.126 907 N CA 0.523 53.596 53.050 0.038 0.000 0.845 907 N CB -0.229 38.270 38.487 0.019 0.000 0.976 907 N HN 0.667 nan 8.380 nan 0.000 0.475 908 C N 1.361 120.717 119.300 0.093 0.000 2.644 908 C HA 0.485 4.945 4.460 0.000 0.000 0.417 908 C C 0.931 176.005 174.990 0.139 0.000 1.304 908 C CA -0.047 59.056 59.018 0.140 0.000 2.035 908 C CB -0.777 27.107 27.740 0.240 0.000 2.673 908 C HN 0.556 nan 8.230 nan 0.000 0.602 909 T N 1.812 116.421 114.554 0.092 0.000 2.865 909 T HA 0.616 4.966 4.350 0.000 0.000 0.294 909 T C 0.690 175.295 174.700 -0.158 0.000 1.119 909 T CA -0.097 61.985 62.100 -0.030 0.000 1.007 909 T CB 1.419 70.231 68.868 -0.093 0.000 1.225 909 T HN 0.905 nan 8.240 nan 0.000 0.515 910 A N 0.140 122.582 122.820 -0.631 0.000 1.940 910 A HA -0.121 4.199 4.320 0.000 0.000 0.219 910 A C 2.287 179.676 177.584 -0.326 0.000 1.176 910 A CA 2.047 53.613 52.037 -0.786 0.000 0.631 910 A CB -1.088 17.214 19.000 -1.163 0.000 0.814 910 A HN 0.937 nan 8.150 nan 0.000 0.446 911 Q N 0.287 119.873 119.800 -0.356 0.000 2.079 911 Q HA -0.214 4.126 4.340 0.000 0.000 0.200 911 Q C 1.426 177.297 176.000 -0.214 0.000 0.974 911 Q CA 1.842 57.356 55.803 -0.482 0.000 0.840 911 Q CB -0.219 28.206 28.738 -0.522 0.000 0.898 911 Q HN 0.805 nan 8.270 nan 0.000 0.430 912 N N -0.485 118.142 118.700 -0.122 0.000 2.280 912 N HA -0.078 4.662 4.740 0.000 0.000 0.192 912 N C 1.183 176.554 175.510 -0.231 0.000 1.109 912 N CA -0.004 52.929 53.050 -0.195 0.000 0.855 912 N CB -0.653 37.730 38.487 -0.173 0.000 0.974 912 N HN 0.236 nan 8.380 nan 0.000 0.482 913 F N 2.001 121.890 119.950 -0.102 0.000 2.202 913 F HA -0.207 4.320 4.527 0.000 0.000 0.301 913 F C 1.854 177.660 175.800 0.010 0.000 1.082 913 F CA 1.291 59.294 58.000 0.005 0.000 1.313 913 F CB -0.482 38.592 39.000 0.124 0.000 1.024 913 F HN 0.167 nan 8.300 nan 0.000 0.495 914 Y N -0.115 120.163 120.300 -0.038 0.000 2.241 914 Y HA -0.249 4.301 4.550 0.000 0.000 0.286 914 Y C 2.275 178.135 175.900 -0.067 0.000 1.166 914 Y CA 1.487 59.547 58.100 -0.067 0.000 1.203 914 Y CB -1.567 36.898 38.460 0.008 0.000 0.977 914 Y HN 0.241 nan 8.280 nan 0.000 0.529 915 Q N 1.019 120.418 119.800 -0.668 0.000 2.083 915 Q HA -0.163 4.177 4.340 0.000 0.000 0.198 915 Q C 2.353 178.224 176.000 -0.215 0.000 0.969 915 Q CA 1.975 57.559 55.803 -0.365 0.000 0.838 915 Q CB -0.337 28.155 28.738 -0.410 0.000 0.900 915 Q HN 0.747 nan 8.270 nan 0.000 0.436 916 E N -1.113 118.920 120.200 -0.277 0.000 2.110 916 E HA -0.192 4.158 4.350 0.000 0.000 0.193 916 E C 1.626 178.087 176.600 -0.232 0.000 0.988 916 E CA 0.904 57.183 56.400 -0.201 0.000 0.804 916 E CB -0.258 29.349 29.700 -0.156 0.000 0.745 916 E HN 0.429 nan 8.360 nan 0.000 0.458 917 F N 1.863 121.428 119.950 -0.642 0.000 2.069 917 F HA -0.189 4.338 4.527 0.000 0.000 0.298 917 F C 2.225 177.942 175.800 -0.139 0.000 1.113 917 F CA 1.827 59.562 58.000 -0.441 0.000 1.214 917 F CB -0.232 38.497 39.000 -0.452 0.000 0.978 917 F HN -0.102 nan 8.300 nan 0.000 0.474 918 R N -0.271 120.137 120.500 -0.152 0.000 2.073 918 R HA -0.149 4.191 4.340 0.000 0.000 0.234 918 R C 2.295 178.581 176.300 -0.024 0.000 1.134 918 R CA 1.955 58.024 56.100 -0.052 0.000 0.952 918 R CB -0.522 29.826 30.300 0.080 0.000 0.850 918 R HN 0.459 nan 8.270 nan 0.000 0.433 919 Q N -0.673 119.108 119.800 -0.031 0.000 2.250 919 Q HA 0.001 4.341 4.340 0.000 0.000 0.200 919 Q C 0.964 176.962 176.000 -0.004 0.000 0.941 919 Q CA 1.173 56.976 55.803 0.000 0.000 0.872 919 Q CB 0.302 29.042 28.738 0.004 0.000 0.965 919 Q HN 0.443 nan 8.270 nan 0.000 0.480 920 N N -1.326 117.358 118.700 -0.026 0.000 2.677 920 N HA 0.008 4.748 4.740 0.000 0.000 0.242 920 N C 1.546 177.013 175.510 -0.071 0.000 1.044 920 N CA 0.181 53.235 53.050 0.007 0.000 0.934 920 N CB 0.454 39.000 38.487 0.098 0.000 1.595 920 N HN -0.152 nan 8.380 nan 0.000 0.459 921 V N 1.829 121.669 119.914 -0.122 0.000 2.270 921 V HA -0.125 3.995 4.120 0.000 0.000 0.245 921 V C 2.086 178.186 176.094 0.009 0.000 1.043 921 V CA 1.425 63.666 62.300 -0.099 0.000 1.014 921 V CB -0.512 31.382 31.823 0.118 0.000 0.645 921 V HN 0.257 nan 8.190 nan 0.000 0.447 922 I N 0.272 120.736 120.570 -0.177 0.000 2.127 922 I HA -0.173 3.998 4.170 0.000 0.000 0.241 922 I C -0.154 175.949 176.117 -0.024 0.000 1.075 922 I CA 1.836 63.053 61.300 -0.138 0.000 1.334 922 I CB -1.539 36.214 38.000 -0.411 0.000 1.040 922 I HN 0.361 nan 8.210 nan 0.000 0.405 923 P HA -0.196 nan 4.420 nan 0.000 0.217 923 P C 1.674 178.997 177.300 0.039 0.000 1.150 923 P CA 1.432 64.528 63.100 -0.005 0.000 0.832 923 P CB -0.125 31.578 31.700 0.004 0.000 0.787 924 F N 0.384 120.303 119.950 -0.052 0.000 2.084 924 F HA -0.170 4.357 4.527 0.000 0.000 0.296 924 F C 1.977 177.784 175.800 0.011 0.000 1.111 924 F CA 1.488 59.466 58.000 -0.037 0.000 1.224 924 F CB -0.938 37.992 39.000 -0.118 0.000 0.991 924 F HN -0.315 nan 8.300 nan 0.000 0.471 925 V N 0.630 120.543 119.914 -0.001 0.000 2.307 925 V HA -0.252 3.869 4.120 0.000 0.000 0.245 925 V C 2.050 178.157 176.094 0.020 0.000 1.045 925 V CA 2.316 64.635 62.300 0.033 0.000 1.024 925 V CB -0.691 31.310 31.823 0.296 0.000 0.651 925 V HN 0.352 nan 8.190 nan 0.000 0.449 926 E N 0.401 120.633 120.200 0.053 0.000 2.481 926 E HA -0.062 4.289 4.350 0.000 0.000 0.195 926 E C 2.170 178.758 176.600 -0.020 0.000 1.047 926 E CA 0.941 57.376 56.400 0.058 0.000 0.867 926 E CB -0.019 29.738 29.700 0.095 0.000 0.858 926 E HN 0.738 nan 8.360 nan 0.000 0.513 927 S N 0.815 116.460 115.700 -0.092 0.000 2.470 927 S HA -0.048 4.422 4.470 0.000 0.000 0.225 927 S C 1.908 176.389 174.600 -0.198 0.000 1.006 927 S CA 0.542 58.670 58.200 -0.120 0.000 0.934 927 S CB 0.139 63.274 63.200 -0.108 0.000 0.778 927 S HN 0.061 nan 8.310 nan 0.000 0.517 928 K N -0.587 119.612 120.400 -0.336 0.000 2.166 928 K HA 0.172 4.492 4.320 0.000 0.000 0.201 928 K C -0.519 175.729 176.600 -0.585 0.000 1.052 928 K CA 0.430 56.376 56.287 -0.568 0.000 0.969 928 K CB 0.126 32.074 32.500 -0.921 0.000 0.761 928 K HN 0.404 nan 8.250 nan 0.000 0.459 929 Y N -0.184 120.075 120.300 -0.069 0.000 2.587 929 Y HA 0.319 4.869 4.550 0.000 0.000 0.337 929 Y C -0.207 175.742 175.900 0.082 0.000 1.065 929 Y CA -1.171 56.938 58.100 0.016 0.000 1.126 929 Y CB 2.057 40.455 38.460 -0.103 0.000 1.279 929 Y HN -0.265 nan 8.280 nan 0.000 0.489 930 S N 1.296 117.237 115.700 0.401 0.000 2.464 930 S HA 0.306 4.776 4.470 0.000 0.000 0.313 930 S C 0.160 174.901 174.600 0.235 0.000 1.078 930 S CA -0.644 57.704 58.200 0.247 0.000 1.096 930 S CB -0.420 62.906 63.200 0.210 0.000 1.032 930 S HN 0.742 nan 8.310 nan 0.000 0.498 931 T N 0.410 115.037 114.554 0.122 0.000 2.864 931 T HA 0.411 4.761 4.350 0.000 0.000 0.276 931 T C 0.611 175.278 174.700 -0.055 0.000 1.006 931 T CA -0.511 61.649 62.100 0.101 0.000 0.970 931 T CB 0.127 69.095 68.868 0.167 0.000 1.420 931 T HN 0.366 nan 8.240 nan 0.000 0.601 932 Y N 0.429 120.754 120.300 0.043 0.000 2.546 932 Y HA 0.454 5.005 4.550 0.000 0.000 0.287 932 Y C 1.781 177.701 175.900 0.033 0.000 1.158 932 Y CA 0.133 58.231 58.100 -0.004 0.000 1.307 932 Y CB -0.462 37.989 38.460 -0.015 0.000 1.036 932 Y HN 0.746 nan 8.280 nan 0.000 0.532 933 A N 0.772 123.679 122.820 0.146 0.000 2.438 933 A HA 0.066 4.386 4.320 0.000 0.000 0.280 933 A C 1.114 178.715 177.584 0.028 0.000 1.160 933 A CA -0.220 51.867 52.037 0.084 0.000 0.821 933 A CB 0.015 19.048 19.000 0.055 0.000 1.101 933 A HN 0.542 nan 8.150 nan 0.000 0.515 934 E N 1.426 121.638 120.200 0.020 0.000 2.208 934 E HA -0.047 4.303 4.350 0.000 0.000 0.193 934 E C 0.788 177.381 176.600 -0.012 0.000 0.988 934 E CA 1.191 57.585 56.400 -0.009 0.000 0.828 934 E CB 0.078 29.773 29.700 -0.008 0.000 0.763 934 E HN 0.817 nan 8.360 nan 0.000 0.478 935 S N -1.059 114.638 115.700 -0.005 0.000 2.651 935 S HA 0.277 4.747 4.470 0.000 0.000 0.279 935 S C 0.200 174.787 174.600 -0.021 0.000 1.148 935 S CA -0.642 57.551 58.200 -0.013 0.000 0.837 935 S CB 1.710 64.905 63.200 -0.009 0.000 1.138 935 S HN -0.006 nan 8.310 nan 0.000 0.478 936 T N -1.260 113.277 114.554 -0.029 0.000 3.214 936 T HA 0.315 4.665 4.350 0.000 0.000 0.264 936 T C 0.809 175.481 174.700 -0.046 0.000 1.012 936 T CA 0.152 62.223 62.100 -0.050 0.000 0.901 936 T CB -1.109 67.732 68.868 -0.045 0.000 1.070 936 T HN 0.985 nan 8.240 nan 0.000 0.561 937 T N -0.118 114.422 114.554 -0.024 0.000 2.802 937 T HA 0.219 4.569 4.350 0.000 0.000 0.305 937 T C -1.606 173.088 174.700 -0.010 0.000 1.053 937 T CA -1.106 60.992 62.100 -0.004 0.000 1.058 937 T CB 0.532 69.408 68.868 0.012 0.000 0.988 937 T HN -0.147 nan 8.240 nan 0.000 0.539 938 P HA -0.192 nan 4.420 nan 0.000 0.216 938 P C 1.820 179.190 177.300 0.116 0.000 1.153 938 P CA 1.491 64.674 63.100 0.137 0.000 0.858 938 P CB -0.028 31.788 31.700 0.194 0.000 0.789 939 Q N -0.398 119.449 119.800 0.079 0.000 2.084 939 Q HA -0.114 4.227 4.340 0.000 0.000 0.202 939 Q C 2.172 178.201 176.000 0.048 0.000 0.978 939 Q CA 2.143 57.989 55.803 0.072 0.000 0.844 939 Q CB -1.260 27.512 28.738 0.055 0.000 0.898 939 Q HN 0.157 nan 8.270 nan 0.000 0.426 940 G N 0.993 109.803 108.800 0.017 0.000 2.422 940 G HA2 -0.167 3.793 3.960 0.000 0.000 0.218 940 G HA3 -0.167 3.793 3.960 0.000 0.000 0.218 940 G C 1.399 176.291 174.900 -0.013 0.000 1.140 940 G CA 0.871 45.976 45.100 0.009 0.000 0.775 940 G HN 0.382 nan 8.290 nan 0.000 0.545 941 I N 1.260 121.765 120.570 -0.107 0.000 2.202 941 I HA -0.099 4.071 4.170 0.000 0.000 0.242 941 I C 3.274 179.324 176.117 -0.110 0.000 1.091 941 I CA 0.955 62.103 61.300 -0.253 0.000 1.368 941 I CB -0.241 37.318 38.000 -0.735 0.000 1.058 941 I HN 0.214 nan 8.210 nan 0.000 0.410 942 A N 0.825 123.658 122.820 0.022 0.000 1.933 942 A HA -0.143 4.177 4.320 0.000 0.000 0.218 942 A C 2.468 180.139 177.584 0.144 0.000 1.175 942 A CA 1.803 53.956 52.037 0.193 0.000 0.628 942 A CB -0.795 18.351 19.000 0.243 0.000 0.814 942 A HN 0.439 nan 8.150 nan 0.000 0.444 943 A N -0.042 122.846 122.820 0.114 0.000 2.121 943 A HA 0.062 4.382 4.320 0.000 0.000 0.218 943 A C 1.986 179.673 177.584 0.171 0.000 1.154 943 A CA 1.724 53.836 52.037 0.126 0.000 0.679 943 A CB -0.526 18.536 19.000 0.103 0.000 0.795 943 A HN 0.963 nan 8.150 nan 0.000 0.458 944 S N -0.655 115.154 115.700 0.180 0.000 2.602 944 S HA 0.109 4.579 4.470 0.000 0.000 0.240 944 S C 1.382 176.117 174.600 0.226 0.000 0.992 944 S CA 0.072 58.442 58.200 0.285 0.000 0.971 944 S CB -0.174 63.202 63.200 0.293 0.000 0.855 944 S HN 0.755 nan 8.310 nan 0.000 0.481 945 R N 0.711 121.305 120.500 0.157 0.000 2.152 945 R HA 0.078 4.418 4.340 0.000 0.000 0.232 945 R C 1.481 177.843 176.300 0.103 0.000 1.117 945 R CA 1.073 57.272 56.100 0.166 0.000 0.981 945 R CB -0.638 29.777 30.300 0.190 0.000 0.870 945 R HN 0.301 nan 8.270 nan 0.000 0.451 946 M N 1.443 120.983 119.600 -0.100 0.000 2.632 946 M HA -0.030 4.451 4.480 0.000 0.000 0.256 946 M C 0.508 176.619 176.300 -0.315 0.000 1.080 946 M CA 1.199 56.367 55.300 -0.222 0.000 1.084 946 M CB -0.530 31.823 32.600 -0.411 0.000 1.439 946 M HN 0.316 nan 8.290 nan 0.000 0.509 947 H N -1.298 117.889 119.070 0.195 0.000 2.512 947 H HA 0.412 4.968 4.556 0.000 0.000 0.276 947 H C -0.039 175.279 175.328 -0.018 0.000 1.126 947 H CA -0.071 55.981 56.048 0.006 0.000 1.060 947 H CB 0.508 30.150 29.762 -0.199 0.000 1.646 947 H HN 0.251 nan 8.280 nan 0.000 0.571 948 R N 0.534 121.233 120.500 0.332 0.000 2.575 948 R HA 0.551 4.891 4.340 0.000 0.000 0.293 948 R C -0.779 175.923 176.300 0.669 0.000 0.983 948 R CA -0.613 55.755 56.100 0.445 0.000 0.887 948 R CB 1.883 32.434 30.300 0.418 0.000 1.184 948 R HN 0.309 nan 8.270 nan 0.000 0.445 949 G N 2.171 111.463 108.800 0.819 0.000 2.605 949 G HA2 0.631 4.592 3.960 0.000 0.000 0.296 949 G HA3 0.631 4.592 3.960 0.000 0.000 0.296 949 G C -2.080 173.250 174.900 0.717 0.000 1.304 949 G CA -0.438 45.116 45.100 0.756 0.000 0.941 949 G HN 0.405 nan 8.290 nan 0.000 0.475 950 F N 0.067 120.237 119.950 0.366 0.000 2.569 950 F HA 0.744 5.271 4.527 0.000 0.000 0.312 950 F C 0.251 176.210 175.800 0.266 0.000 1.109 950 F CA -0.121 57.986 58.000 0.179 0.000 0.919 950 F CB 2.364 41.416 39.000 0.085 0.000 1.211 950 F HN 0.862 nan 8.300 nan 0.000 0.446 951 G N 1.413 110.132 108.800 -0.135 0.000 2.727 951 G HA2 0.722 4.682 3.960 0.000 0.000 0.289 951 G HA3 0.722 4.682 3.960 0.000 0.000 0.289 951 G C -1.226 173.670 174.900 -0.006 0.000 1.418 951 G CA -0.540 44.673 45.100 0.190 0.000 0.818 951 G HN 1.224 nan 8.290 nan 0.000 0.486 952 G N -1.819 107.077 108.800 0.159 0.000 2.355 952 G HA2 0.534 4.494 3.960 0.000 0.000 0.296 952 G HA3 0.534 4.494 3.960 0.000 0.000 0.296 952 G C -2.125 172.907 174.900 0.221 0.000 1.507 952 G CA -0.650 44.548 45.100 0.164 0.000 0.823 952 G HN 1.186 nan 8.290 nan 0.000 0.569 953 F N 1.876 121.834 119.950 0.013 0.000 2.427 953 F HA 0.726 5.253 4.527 0.000 0.000 0.346 953 F C 0.792 176.554 175.800 -0.062 0.000 1.120 953 F CA 0.979 58.882 58.000 -0.161 0.000 1.033 953 F CB 1.308 39.926 39.000 -0.637 0.000 1.126 953 F HN 2.133 nan 8.300 nan 0.000 0.462 954 A N 5.680 128.161 122.820 -0.565 0.000 5.167 954 A HA -0.320 4.000 4.320 0.000 0.000 0.301 954 A C 1.487 178.948 177.584 -0.205 0.000 2.015 954 A CA 1.316 53.006 52.037 -0.578 0.000 0.715 954 A CB -1.533 16.795 19.000 -1.120 0.000 1.256 954 A HN 0.680 nan 8.150 nan 0.000 0.360 955 M N 0.441 119.951 119.600 -0.150 0.000 2.267 955 M HA -0.077 4.403 4.480 0.000 0.000 0.263 955 M C 2.219 178.477 176.300 -0.071 0.000 1.063 955 M CA 2.161 57.365 55.300 -0.160 0.000 1.090 955 M CB -1.995 30.521 32.600 -0.139 0.000 1.392 955 M HN 1.041 nan 8.290 nan 0.000 0.422 956 G N -0.635 108.218 108.800 0.088 0.000 2.484 956 G HA2 -0.004 3.956 3.960 0.000 0.000 0.218 956 G HA3 -0.004 3.956 3.960 0.000 0.000 0.218 956 G C 1.568 176.545 174.900 0.128 0.000 1.130 956 G CA 0.827 46.014 45.100 0.144 0.000 0.784 956 G HN 0.545 nan 8.290 nan 0.000 0.543 957 G N 1.058 109.906 108.800 0.079 0.000 2.404 957 G HA2 -0.167 3.793 3.960 0.000 0.000 0.215 957 G HA3 -0.167 3.793 3.960 0.000 0.000 0.215 957 G C 1.719 176.703 174.900 0.140 0.000 1.174 957 G CA 0.790 45.948 45.100 0.098 0.000 0.780 957 G HN 0.427 nan 8.290 nan 0.000 0.537 958 L N 0.669 121.960 121.223 0.113 0.000 2.013 958 L HA -0.144 4.197 4.340 0.000 0.000 0.212 958 L C 2.980 179.974 176.870 0.208 0.000 1.073 958 L CA 2.344 57.263 54.840 0.131 0.000 0.753 958 L CB -0.603 41.254 42.059 -0.336 0.000 0.890 958 L HN 0.229 nan 8.230 nan 0.000 0.432 959 T N -0.903 113.703 114.554 0.085 0.000 2.699 959 T HA -0.216 4.134 4.350 0.000 0.000 0.268 959 T C 1.724 176.493 174.700 0.114 0.000 1.036 959 T CA 2.018 64.195 62.100 0.129 0.000 1.147 959 T CB -0.540 68.423 68.868 0.160 0.000 0.862 959 T HN 0.492 nan 8.240 nan 0.000 0.446 960 T N 0.477 115.115 114.554 0.140 0.000 2.720 960 T HA -0.132 4.218 4.350 0.000 0.000 0.268 960 T C 1.599 176.253 174.700 -0.077 0.000 1.037 960 T CA 1.345 63.493 62.100 0.080 0.000 1.144 960 T CB -0.497 68.445 68.868 0.122 0.000 0.864 960 T HN 0.592 nan 8.240 nan 0.000 0.444 961 W N -0.048 121.243 121.300 -0.015 0.000 2.363 961 W HA -0.022 4.638 4.660 0.000 0.000 0.296 961 W C 2.028 178.253 176.519 -0.491 0.000 1.212 961 W CA 0.131 57.293 57.345 -0.305 0.000 1.260 961 W CB -0.504 28.788 29.460 -0.280 0.000 1.131 961 W HN 0.258 nan 8.180 nan 0.000 0.530 962 Y N -0.377 119.904 120.300 -0.032 0.000 2.293 962 Y HA -0.199 4.351 4.550 0.000 0.000 0.291 962 Y C 2.339 178.042 175.900 -0.329 0.000 1.137 962 Y CA 1.189 59.204 58.100 -0.142 0.000 1.202 962 Y CB -0.930 37.567 38.460 0.062 0.000 0.990 962 Y HN -0.268 nan 8.280 nan 0.000 0.537 963 V N 0.032 119.871 119.914 -0.124 0.000 2.295 963 V HA -0.389 3.731 4.120 0.000 0.000 0.246 963 V C 2.398 178.395 176.094 -0.161 0.000 1.049 963 V CA 2.135 64.315 62.300 -0.200 0.000 1.024 963 V CB -0.611 30.863 31.823 -0.582 0.000 0.648 963 V HN 0.470 nan 8.190 nan 0.000 0.447 964 M N 0.603 120.025 119.600 -0.297 0.000 2.065 964 M HA -0.182 4.298 4.480 0.000 0.000 0.259 964 M C 2.166 178.158 176.300 -0.513 0.000 1.069 964 M CA 2.763 57.652 55.300 -0.685 0.000 1.110 964 M CB -0.185 31.743 32.600 -1.121 0.000 1.328 964 M HN 0.372 nan 8.290 nan 0.000 0.405 965 V N -1.733 117.860 119.914 -0.535 0.000 2.809 965 V HA -0.098 4.022 4.120 0.000 0.000 0.256 965 V C 1.310 177.150 176.094 -0.424 0.000 1.080 965 V CA 1.803 63.800 62.300 -0.504 0.000 1.102 965 V CB -1.022 30.444 31.823 -0.595 0.000 0.705 965 V HN 0.528 nan 8.190 nan 0.000 0.475 966 N N -0.812 117.618 118.700 -0.450 0.000 2.220 966 N HA 0.186 4.926 4.740 0.000 0.000 0.195 966 N C 0.536 175.909 175.510 -0.228 0.000 1.123 966 N CA 0.941 53.738 53.050 -0.422 0.000 0.874 966 N CB 0.859 38.824 38.487 -0.871 0.000 0.995 966 N HN 0.576 nan 8.380 nan 0.000 0.498 967 C N 0.517 119.737 119.300 -0.133 0.000 3.359 967 C HA 0.366 4.826 4.460 0.000 0.000 0.258 967 C C 2.032 177.099 174.990 0.128 0.000 1.840 967 C CA -0.570 58.454 59.018 0.010 0.000 1.746 967 C CB -1.043 26.828 27.740 0.219 0.000 3.306 967 C HN 0.293 nan 8.230 nan 0.000 0.485 968 L N 2.056 123.303 121.223 0.041 0.000 2.187 968 L HA -0.172 4.168 4.340 0.000 0.000 0.213 968 L C 2.506 179.460 176.870 0.139 0.000 1.100 968 L CA 1.960 56.870 54.840 0.117 0.000 0.765 968 L CB -0.209 41.818 42.059 -0.055 0.000 0.904 968 L HN 0.529 nan 8.230 nan 0.000 0.437 969 D N -1.212 119.222 120.400 0.056 0.000 2.218 969 D HA -0.255 4.385 4.640 0.000 0.000 0.204 969 D C 1.638 178.130 176.300 0.319 0.000 0.976 969 D CA 1.545 55.605 54.000 0.100 0.000 0.853 969 D CB -0.280 40.501 40.800 -0.032 0.000 0.939 969 D HN 0.309 nan 8.370 nan 0.000 0.481 970 Y N 0.032 120.410 120.300 0.129 0.000 2.507 970 Y HA 0.358 4.908 4.550 0.000 0.000 0.263 970 Y C 0.642 176.666 175.900 0.206 0.000 1.093 970 Y CA -0.727 57.457 58.100 0.140 0.000 1.285 970 Y CB 0.756 39.273 38.460 0.095 0.000 1.115 970 Y HN -0.193 nan 8.280 nan 0.000 0.533 971 V N -0.465 119.691 119.914 0.402 0.000 2.686 971 V HA 0.638 4.758 4.120 0.000 0.000 0.306 971 V C 0.363 176.570 176.094 0.188 0.000 1.065 971 V CA -0.383 62.100 62.300 0.305 0.000 0.894 971 V CB 1.542 33.558 31.823 0.321 0.000 1.004 971 V HN 0.045 nan 8.190 nan 0.000 0.424 972 A N 3.212 126.078 122.820 0.077 0.000 2.108 972 A HA 0.415 4.736 4.320 0.000 0.000 0.206 972 A C 0.168 177.583 177.584 -0.282 0.000 1.212 972 A CA 0.631 52.683 52.037 0.025 0.000 0.843 972 A CB 0.261 19.293 19.000 0.053 0.000 0.902 972 A HN 0.670 nan 8.150 nan 0.000 0.477 973 Y N -1.027 118.996 120.300 -0.462 0.000 2.376 973 Y HA 0.623 5.173 4.550 0.000 0.000 0.340 973 Y C -0.987 174.458 175.900 -0.760 0.000 0.965 973 Y CA -1.055 56.655 58.100 -0.651 0.000 1.078 973 Y CB 1.422 39.185 38.460 -1.161 0.000 1.193 973 Y HN 0.130 nan 8.280 nan 0.000 0.452 974 F N 3.584 123.646 119.950 0.187 0.000 2.529 974 F HA 0.517 5.044 4.527 0.000 0.000 0.320 974 F C -0.054 176.049 175.800 0.504 0.000 1.118 974 F CA -0.924 57.273 58.000 0.329 0.000 0.915 974 F CB 1.939 41.013 39.000 0.125 0.000 1.161 974 F HN 0.322 nan 8.300 nan 0.000 0.445 975 M N 6.221 126.227 119.600 0.677 0.000 2.488 975 M HA 0.329 4.809 4.480 0.000 0.000 0.204 975 M C -2.865 173.638 176.300 0.338 0.000 0.969 975 M CA -1.812 53.838 55.300 0.583 0.000 0.720 975 M CB 0.886 33.840 32.600 0.591 0.000 1.427 975 M HN 0.130 nan 8.290 nan 0.000 0.427 976 P HA 0.235 nan 4.420 nan 0.000 0.276 976 P C -1.335 176.087 177.300 0.205 0.000 1.243 976 P CA 0.022 63.100 63.100 -0.036 0.000 0.768 976 P CB 0.688 31.985 31.700 -0.671 0.000 0.856 977 L N 2.707 124.080 121.223 0.250 0.000 2.319 977 L HA 0.269 4.609 4.340 0.000 0.000 0.281 977 L C 0.518 177.597 176.870 0.347 0.000 1.005 977 L CA -0.644 54.400 54.840 0.341 0.000 0.828 977 L CB 1.094 43.349 42.059 0.328 0.000 1.227 977 L HN 0.354 nan 8.230 nan 0.000 0.415 978 S N 1.796 117.723 115.700 0.378 0.000 3.631 978 S HA -0.131 4.339 4.470 0.000 0.000 0.366 978 S C 0.215 174.953 174.600 0.230 0.000 0.993 978 S CA 0.698 59.098 58.200 0.333 0.000 1.167 978 S CB -1.039 62.364 63.200 0.338 0.000 0.909 978 S HN 1.092 nan 8.310 nan 0.000 0.478 979 G N 0.680 109.663 108.800 0.304 0.000 2.755 979 G HA2 0.552 4.512 3.960 0.000 0.000 0.297 979 G HA3 0.552 4.512 3.960 0.000 0.000 0.297 979 G C -1.269 173.936 174.900 0.508 0.000 1.441 979 G CA -0.392 44.892 45.100 0.306 0.000 0.964 979 G HN 0.270 nan 8.290 nan 0.000 0.540 980 D N -0.425 120.220 120.400 0.407 0.000 2.440 980 D HA 0.361 5.001 4.640 0.000 0.000 0.258 980 D C -0.990 175.399 176.300 0.149 0.000 1.092 980 D CA -0.858 53.296 54.000 0.257 0.000 1.016 980 D CB 1.835 42.742 40.800 0.179 0.000 1.141 980 D HN 0.204 nan 8.370 nan 0.000 0.552 981 Y N 0.668 120.674 120.300 -0.489 0.000 2.504 981 Y HA 0.261 4.811 4.550 0.000 0.000 0.351 981 Y C -0.981 175.006 175.900 0.145 0.000 0.988 981 Y CA -1.772 56.129 58.100 -0.333 0.000 1.239 981 Y CB 0.247 38.246 38.460 -0.769 0.000 1.128 981 Y HN 0.254 nan 8.280 nan 0.000 0.525 982 W N 8.200 129.516 121.300 0.027 0.000 2.072 982 W HA 0.245 4.905 4.660 0.000 0.000 0.413 982 W C -1.120 175.323 176.519 -0.128 0.000 0.865 982 W CA -1.087 56.228 57.345 -0.051 0.000 1.579 982 W CB -1.114 28.396 29.460 0.083 0.000 1.720 982 W HN 0.544 nan 8.180 nan 0.000 0.301 983 Y N 1.528 121.539 120.300 -0.482 0.000 2.347 983 Y HA 0.510 5.060 4.550 0.000 0.000 0.339 983 Y C 0.109 175.723 175.900 -0.476 0.000 1.152 983 Y CA -0.178 57.588 58.100 -0.558 0.000 1.321 983 Y CB 0.686 38.541 38.460 -1.009 0.000 1.137 983 Y HN 0.446 nan 8.280 nan 0.000 0.486 984 G N 3.290 111.768 108.800 -0.536 0.000 2.335 984 G HA2 -0.115 3.846 3.960 0.000 0.000 0.592 984 G HA3 -0.115 3.846 3.960 0.000 0.000 0.592 984 G C -0.697 174.032 174.900 -0.286 0.000 1.442 984 G CA -0.782 44.054 45.100 -0.440 0.000 0.976 984 G HN 0.388 nan 8.290 nan 0.000 0.652 985 N N -0.415 118.142 118.700 -0.238 0.000 2.336 985 N HA 0.212 4.952 4.740 0.000 0.000 0.189 985 N C 0.802 176.220 175.510 -0.153 0.000 1.113 985 N CA 0.962 53.902 53.050 -0.184 0.000 0.858 985 N CB 0.625 39.017 38.487 -0.159 0.000 0.970 985 N HN 1.128 nan 8.380 nan 0.000 0.471 986 S N -1.602 114.006 115.700 -0.153 0.000 2.625 986 S HA 0.486 4.956 4.470 0.000 0.000 0.271 986 S C -2.566 171.956 174.600 -0.130 0.000 1.161 986 S CA -1.049 57.075 58.200 -0.126 0.000 0.820 986 S CB 2.476 65.614 63.200 -0.104 0.000 1.137 986 S HN -0.314 nan 8.310 nan 0.000 0.470 987 P HA -0.043 nan 4.420 nan 0.000 0.218 987 P C 1.120 178.357 177.300 -0.105 0.000 1.149 987 P CA 1.279 64.308 63.100 -0.118 0.000 0.817 987 P CB -0.001 31.634 31.700 -0.108 0.000 0.785 988 Q N -0.466 119.282 119.800 -0.087 0.000 2.119 988 Q HA -0.140 4.200 4.340 0.000 0.000 0.201 988 Q C 1.842 177.796 176.000 -0.076 0.000 0.972 988 Q CA 1.405 57.165 55.803 -0.071 0.000 0.847 988 Q CB -1.015 27.687 28.738 -0.059 0.000 0.903 988 Q HN 0.270 nan 8.270 nan 0.000 0.433 989 D N 0.384 120.726 120.400 -0.097 0.000 2.117 989 D HA -0.138 4.502 4.640 0.000 0.000 0.197 989 D C 1.553 177.807 176.300 -0.078 0.000 0.987 989 D CA 1.125 55.061 54.000 -0.106 0.000 0.829 989 D CB -0.029 40.670 40.800 -0.169 0.000 0.961 989 D HN 0.256 nan 8.370 nan 0.000 0.460 990 K N 0.760 121.098 120.400 -0.103 0.000 2.002 990 K HA -0.069 4.251 4.320 0.000 0.000 0.209 990 K C 2.211 178.818 176.600 0.011 0.000 1.048 990 K CA 1.288 57.546 56.287 -0.048 0.000 0.930 990 K CB -0.163 32.264 32.500 -0.122 0.000 0.714 990 K HN 0.022 nan 8.250 nan 0.000 0.438 991 A N 2.035 124.815 122.820 -0.067 0.000 1.902 991 A HA -0.200 4.120 4.320 0.000 0.000 0.217 991 A C 1.815 179.352 177.584 -0.080 0.000 1.181 991 A CA 1.772 53.762 52.037 -0.079 0.000 0.623 991 A CB -0.523 18.435 19.000 -0.069 0.000 0.818 991 A HN 0.237 nan 8.150 nan 0.000 0.443 992 N N -0.150 118.512 118.700 -0.063 0.000 2.244 992 N HA -0.105 4.635 4.740 0.000 0.000 0.183 992 N C 1.989 177.459 175.510 -0.067 0.000 1.016 992 N CA 1.413 54.419 53.050 -0.074 0.000 0.866 992 N CB -0.458 37.999 38.487 -0.049 0.000 0.980 992 N HN 0.505 nan 8.380 nan 0.000 0.430 993 S N 0.656 116.363 115.700 0.011 0.000 2.368 993 S HA 0.019 4.489 4.470 0.000 0.000 0.225 993 S C 1.968 176.514 174.600 -0.091 0.000 1.030 993 S CA 0.595 58.824 58.200 0.049 0.000 0.999 993 S CB -0.195 63.174 63.200 0.281 0.000 0.844 993 S HN 0.218 nan 8.310 nan 0.000 0.459 994 I N 1.703 122.202 120.570 -0.119 0.000 2.226 994 I HA -0.145 4.025 4.170 0.000 0.000 0.245 994 I C 2.872 178.790 176.117 -0.333 0.000 1.100 994 I CA 1.123 62.274 61.300 -0.248 0.000 1.374 994 I CB -0.571 37.311 38.000 -0.196 0.000 1.057 994 I HN 0.401 nan 8.210 nan 0.000 0.413 995 A N 0.513 123.104 122.820 -0.382 0.000 1.908 995 A HA -0.244 4.076 4.320 0.000 0.000 0.218 995 A C 2.204 179.537 177.584 -0.419 0.000 1.181 995 A CA 1.853 53.471 52.037 -0.699 0.000 0.627 995 A CB -0.615 17.925 19.000 -0.767 0.000 0.818 995 A HN 0.463 nan 8.150 nan 0.000 0.445 996 E N -0.339 119.715 120.200 -0.244 0.000 2.106 996 E HA -0.064 4.286 4.350 0.000 0.000 0.192 996 E C 2.293 178.791 176.600 -0.170 0.000 0.984 996 E CA 0.827 57.136 56.400 -0.152 0.000 0.806 996 E CB -0.279 29.362 29.700 -0.097 0.000 0.750 996 E HN 0.630 nan 8.360 nan 0.000 0.458 997 A N 1.174 123.860 122.820 -0.223 0.000 1.902 997 A HA -0.182 4.138 4.320 0.000 0.000 0.217 997 A C 2.168 179.596 177.584 -0.260 0.000 1.181 997 A CA 1.110 53.000 52.037 -0.245 0.000 0.623 997 A CB -0.568 18.247 19.000 -0.308 0.000 0.818 997 A HN 0.136 nan 8.150 nan 0.000 0.443 998 I N 0.074 120.444 120.570 -0.333 0.000 2.179 998 I HA -0.314 3.856 4.170 0.000 0.000 0.242 998 I C 2.288 178.311 176.117 -0.157 0.000 1.088 998 I CA 1.703 62.794 61.300 -0.349 0.000 1.357 998 I CB -0.632 37.068 38.000 -0.500 0.000 1.051 998 I HN 0.454 nan 8.210 nan 0.000 0.409 999 N N 0.595 119.241 118.700 -0.091 0.000 2.036 999 N HA -0.214 4.526 4.740 0.000 0.000 0.195 999 N C 1.948 177.424 175.510 -0.056 0.000 1.037 999 N CA 1.215 54.246 53.050 -0.032 0.000 0.855 999 N CB -0.174 38.309 38.487 -0.007 0.000 1.033 999 N HN 0.293 nan 8.380 nan 0.000 0.423 1000 R N 0.597 121.049 120.500 -0.079 0.000 2.105 1000 R HA -0.090 4.250 4.340 0.000 0.000 0.239 1000 R C 2.579 178.838 176.300 -0.067 0.000 1.135 1000 R CA 1.550 57.607 56.100 -0.071 0.000 0.967 1000 R CB -0.318 29.931 30.300 -0.086 0.000 0.861 1000 R HN 0.338 nan 8.270 nan 0.000 0.442 1001 S N -0.682 114.966 115.700 -0.086 0.000 2.423 1001 S HA -0.019 4.452 4.470 0.000 0.000 0.231 1001 S C 1.704 176.285 174.600 -0.031 0.000 1.014 1001 S CA 0.888 59.049 58.200 -0.065 0.000 0.965 1001 S CB 0.017 63.164 63.200 -0.088 0.000 0.785 1001 S HN 0.539 nan 8.310 nan 0.000 0.495 1002 G N 0.812 109.594 108.800 -0.030 0.000 2.184 1002 G HA2 -0.254 3.706 3.960 0.000 0.000 0.264 1002 G HA3 -0.254 3.706 3.960 0.000 0.000 0.264 1002 G C 0.044 174.947 174.900 0.006 0.000 0.975 1002 G CA 0.462 45.555 45.100 -0.012 0.000 0.642 1002 G HN 0.582 nan 8.290 nan 0.000 0.536 1003 L N 1.553 122.789 121.223 0.022 0.000 2.467 1003 L HA 0.462 4.802 4.340 0.000 0.000 0.270 1003 L C 1.569 178.488 176.870 0.082 0.000 1.205 1003 L CA 0.217 55.099 54.840 0.070 0.000 0.828 1003 L CB 0.870 43.018 42.059 0.147 0.000 1.101 1003 L HN 0.459 nan 8.230 nan 0.000 0.479 1004 S N 1.198 116.914 115.700 0.027 0.000 2.645 1004 S HA 0.193 4.663 4.470 0.000 0.000 0.266 1004 S C 0.676 175.165 174.600 -0.184 0.000 1.258 1004 S CA -0.683 57.488 58.200 -0.048 0.000 0.990 1004 S CB 0.997 64.153 63.200 -0.073 0.000 0.967 1004 S HN 0.594 nan 8.310 nan 0.000 0.556 1005 K N 0.094 120.313 120.400 -0.301 0.000 2.515 1005 K HA 0.062 4.382 4.320 0.000 0.000 0.196 1005 K C 1.126 177.265 176.600 -0.767 0.000 1.038 1005 K CA 0.413 56.314 56.287 -0.644 0.000 0.967 1005 K CB -0.060 32.213 32.500 -0.378 0.000 0.780 1005 K HN 0.384 nan 8.250 nan 0.000 0.483 1006 R N 0.730 120.950 120.500 -0.466 0.000 2.359 1006 R HA 0.068 4.408 4.340 0.000 0.000 0.231 1006 R C 0.362 176.486 176.300 -0.293 0.000 0.913 1006 R CA 0.393 56.304 56.100 -0.315 0.000 1.075 1006 R CB 0.237 30.490 30.300 -0.078 0.000 1.087 1006 R HN 0.327 nan 8.270 nan 0.000 0.515 1007 E N -0.395 119.512 120.200 -0.488 0.000 2.630 1007 E HA 0.098 4.448 4.350 0.000 0.000 0.218 1007 E C -0.884 175.577 176.600 -0.232 0.000 0.977 1007 E CA -0.125 56.153 56.400 -0.204 0.000 1.038 1007 E CB 0.711 30.392 29.700 -0.032 0.000 1.051 1007 E HN 0.196 nan 8.360 nan 0.000 0.487 1008 Y N -2.021 117.892 120.300 -0.644 0.000 2.571 1008 Y HA 0.670 5.220 4.550 0.000 0.000 0.341 1008 Y C -1.295 173.977 175.900 -1.047 0.000 1.076 1008 Y CA -1.786 56.012 58.100 -0.504 0.000 1.029 1008 Y CB 0.908 39.278 38.460 -0.150 0.000 1.308 1008 Y HN -0.268 nan 8.280 nan 0.000 0.461 1009 F N 1.288 121.146 119.950 -0.154 0.000 2.588 1009 F HA 0.654 5.181 4.527 0.000 0.000 0.314 1009 F C -1.198 174.640 175.800 0.062 0.000 1.134 1009 F CA -1.169 56.602 58.000 -0.381 0.000 0.961 1009 F CB 2.495 40.881 39.000 -1.022 0.000 1.239 1009 F HN 0.433 nan 8.300 nan 0.000 0.448 1010 V N 3.685 123.829 119.914 0.384 0.000 2.443 1010 V HA 0.361 4.481 4.120 0.000 0.000 0.293 1010 V C -1.303 175.251 176.094 0.768 0.000 1.021 1010 V CA -0.671 61.969 62.300 0.566 0.000 0.848 1010 V CB 1.784 33.861 31.823 0.425 0.000 0.998 1010 V HN 0.558 nan 8.190 nan 0.000 0.424 1011 F N 5.122 125.492 119.950 0.699 0.000 2.359 1011 F HA 0.792 5.319 4.527 0.000 0.000 0.370 1011 F C 0.459 176.545 175.800 0.475 0.000 1.077 1011 F CA -0.991 57.417 58.000 0.679 0.000 1.136 1011 F CB 0.768 40.249 39.000 0.802 0.000 1.387 1011 F HN 0.565 nan 8.300 nan 0.000 0.468 1012 A N 3.746 126.950 122.820 0.640 0.000 2.302 1012 A HA 0.925 5.245 4.320 0.000 0.000 0.285 1012 A C -0.718 177.231 177.584 0.608 0.000 1.105 1012 A CA 0.155 52.525 52.037 0.554 0.000 0.816 1012 A CB 0.597 19.883 19.000 0.475 0.000 1.067 1012 A HN 1.173 nan 8.150 nan 0.000 0.489 1013 A N 0.293 123.412 122.820 0.499 0.000 2.594 1013 A HA 0.848 5.168 4.320 0.000 0.000 0.295 1013 A C -0.398 177.286 177.584 0.168 0.000 1.071 1013 A CA 0.177 52.342 52.037 0.213 0.000 0.685 1013 A CB 1.491 20.525 19.000 0.057 0.000 1.285 1013 A HN 1.637 nan 8.150 nan 0.000 0.405 1014 T N -0.819 113.645 114.554 -0.150 0.000 2.665 1014 T HA 0.661 5.011 4.350 0.000 0.000 0.303 1014 T C -0.116 174.447 174.700 -0.228 0.000 1.334 1014 T CA 0.237 62.346 62.100 0.016 0.000 1.011 1014 T CB 1.288 70.355 68.868 0.331 0.000 1.573 1014 T HN 1.832 nan 8.240 nan 0.000 0.492 1015 G N 0.614 109.446 108.800 0.053 0.000 2.389 1015 G HA2 0.465 4.425 3.960 0.000 0.000 0.317 1015 G HA3 0.465 4.425 3.960 0.000 0.000 0.317 1015 G C 1.165 175.999 174.900 -0.109 0.000 1.137 1015 G CA 0.265 45.328 45.100 -0.062 0.000 0.870 1015 G HN 0.948 nan 8.290 nan 0.000 0.496 1016 S N 0.124 115.683 115.700 -0.235 0.000 2.474 1016 S HA -0.029 4.441 4.470 0.000 0.000 0.235 1016 S C 0.966 175.412 174.600 -0.256 0.000 0.997 1016 S CA 0.985 58.982 58.200 -0.338 0.000 0.949 1016 S CB 0.128 63.136 63.200 -0.321 0.000 0.766 1016 S HN 0.498 nan 8.310 nan 0.000 0.517 1017 E N 1.338 121.455 120.200 -0.138 0.000 2.496 1017 E HA 0.238 4.589 4.350 0.000 0.000 0.200 1017 E C -0.749 175.880 176.600 0.048 0.000 1.016 1017 E CA -0.080 56.286 56.400 -0.056 0.000 0.962 1017 E CB 0.128 29.793 29.700 -0.058 0.000 1.071 1017 E HN 0.526 nan 8.360 nan 0.000 0.457 1018 D N 1.246 121.710 120.400 0.106 0.000 2.274 1018 D HA 0.081 4.721 4.640 0.000 0.000 0.239 1018 D C 1.729 178.190 176.300 0.269 0.000 1.104 1018 D CA -0.404 53.745 54.000 0.248 0.000 0.840 1018 D CB 1.093 42.080 40.800 0.312 0.000 1.100 1018 D HN 0.035 nan 8.370 nan 0.000 0.477 1019 I N 1.683 122.394 120.570 0.236 0.000 2.381 1019 I HA -0.259 3.911 4.170 0.000 0.000 0.255 1019 I C 1.798 178.067 176.117 0.253 0.000 1.140 1019 I CA 1.332 62.746 61.300 0.190 0.000 1.404 1019 I CB -0.364 37.690 38.000 0.089 0.000 1.075 1019 I HN 0.269 nan 8.210 nan 0.000 0.433 1020 A N 0.517 123.542 122.820 0.342 0.000 2.067 1020 A HA -0.210 4.111 4.320 0.000 0.000 0.219 1020 A C 2.258 180.037 177.584 0.324 0.000 1.158 1020 A CA 1.299 53.538 52.037 0.336 0.000 0.661 1020 A CB -1.101 18.126 19.000 0.378 0.000 0.801 1020 A HN 0.686 nan 8.150 nan 0.000 0.452 1021 Y N 0.869 121.306 120.300 0.229 0.000 2.193 1021 Y HA -0.241 4.309 4.550 0.000 0.000 0.285 1021 Y C 2.538 178.538 175.900 0.167 0.000 1.166 1021 Y CA 1.372 59.607 58.100 0.226 0.000 1.181 1021 Y CB -0.448 38.109 38.460 0.161 0.000 0.976 1021 Y HN 0.338 nan 8.280 nan 0.000 0.520 1022 A N 0.442 123.409 122.820 0.245 0.000 1.908 1022 A HA -0.246 4.074 4.320 0.000 0.000 0.218 1022 A C 2.017 179.604 177.584 0.004 0.000 1.181 1022 A CA 2.163 54.276 52.037 0.126 0.000 0.627 1022 A CB -0.636 18.443 19.000 0.132 0.000 0.818 1022 A HN 0.633 nan 8.150 nan 0.000 0.445 1023 N N -1.261 117.459 118.700 0.034 0.000 2.409 1023 N HA 0.103 4.843 4.740 0.000 0.000 0.174 1023 N C 1.743 177.226 175.510 -0.046 0.000 1.037 1023 N CA 0.907 53.958 53.050 0.002 0.000 0.898 1023 N CB -0.264 38.267 38.487 0.073 0.000 1.010 1023 N HN 0.501 nan 8.380 nan 0.000 0.445 1024 M N 0.693 120.277 119.600 -0.028 0.000 2.099 1024 M HA -0.124 4.356 4.480 0.000 0.000 0.262 1024 M C 1.870 177.972 176.300 -0.330 0.000 1.067 1024 M CA 1.348 56.575 55.300 -0.122 0.000 1.124 1024 M CB -0.363 32.242 32.600 0.009 0.000 1.353 1024 M HN 0.038 nan 8.290 nan 0.000 0.410 1025 N N 0.183 118.646 118.700 -0.395 0.000 2.084 1025 N HA -0.106 4.634 4.740 0.000 0.000 0.190 1025 N C -1.078 174.266 175.510 -0.276 0.000 1.030 1025 N CA 1.585 54.379 53.050 -0.426 0.000 0.849 1025 N CB -0.899 37.157 38.487 -0.719 0.000 1.012 1025 N HN 0.069 nan 8.380 nan 0.000 0.423 1026 P HA -0.158 nan 4.420 nan 0.000 0.217 1026 P C 1.112 178.319 177.300 -0.155 0.000 1.150 1026 P CA 1.157 64.168 63.100 -0.149 0.000 0.832 1026 P CB -0.079 31.551 31.700 -0.117 0.000 0.787 1027 Q N -0.445 119.240 119.800 -0.192 0.000 2.050 1027 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 1027 Q C 1.939 177.825 176.000 -0.190 0.000 0.980 1027 Q CA 1.400 57.076 55.803 -0.212 0.000 0.840 1027 Q CB -0.374 28.190 28.738 -0.290 0.000 0.898 1027 Q HN 0.077 nan 8.270 nan 0.000 0.424 1028 I N 1.423 121.854 120.570 -0.231 0.000 2.208 1028 I HA -0.245 3.925 4.170 0.000 0.000 0.245 1028 I C 2.237 178.338 176.117 -0.028 0.000 1.097 1028 I CA 1.359 62.585 61.300 -0.123 0.000 1.363 1028 I CB -1.250 36.459 38.000 -0.485 0.000 1.051 1028 I HN 0.310 nan 8.210 nan 0.000 0.413 1029 E N 0.932 121.072 120.200 -0.101 0.000 2.077 1029 E HA -0.153 4.197 4.350 0.000 0.000 0.193 1029 E C 2.322 178.909 176.600 -0.021 0.000 0.989 1029 E CA 1.433 57.794 56.400 -0.065 0.000 0.800 1029 E CB -0.209 29.445 29.700 -0.077 0.000 0.746 1029 E HN 0.474 nan 8.360 nan 0.000 0.452 1030 A N 0.853 123.648 122.820 -0.042 0.000 1.933 1030 A HA -0.144 4.176 4.320 0.000 0.000 0.218 1030 A C 2.274 179.863 177.584 0.008 0.000 1.175 1030 A CA 1.501 53.522 52.037 -0.028 0.000 0.628 1030 A CB -0.472 18.492 19.000 -0.061 0.000 0.814 1030 A HN 0.169 nan 8.150 nan 0.000 0.444 1031 M N -0.714 118.884 119.600 -0.004 0.000 2.175 1031 M HA -0.138 4.342 4.480 0.000 0.000 0.264 1031 M C 2.049 178.454 176.300 0.175 0.000 1.063 1031 M CA 1.483 56.774 55.300 -0.015 0.000 1.119 1031 M CB -0.294 32.095 32.600 -0.352 0.000 1.377 1031 M HN 0.298 nan 8.290 nan 0.000 0.415 1032 K N 0.363 120.933 120.400 0.284 0.000 2.152 1032 K HA -0.100 4.220 4.320 0.000 0.000 0.206 1032 K C 1.938 178.672 176.600 0.224 0.000 1.048 1032 K CA 1.424 57.912 56.287 0.335 0.000 0.933 1032 K CB -0.234 32.344 32.500 0.129 0.000 0.721 1032 K HN 0.312 nan 8.250 nan 0.000 0.447 1033 A N 1.154 124.059 122.820 0.142 0.000 2.168 1033 A HA 0.021 4.341 4.320 0.000 0.000 0.215 1033 A C 0.920 178.584 177.584 0.133 0.000 1.152 1033 A CA 0.366 52.468 52.037 0.108 0.000 0.716 1033 A CB -0.305 18.731 19.000 0.059 0.000 0.794 1033 A HN 0.109 nan 8.150 nan 0.000 0.465 1034 L N 0.344 121.681 121.223 0.189 0.000 2.439 1034 L HA 0.147 4.488 4.340 0.000 0.000 0.269 1034 L C -0.981 176.023 176.870 0.223 0.000 1.179 1034 L CA -1.551 53.429 54.840 0.232 0.000 0.828 1034 L CB 0.507 42.739 42.059 0.287 0.000 1.106 1034 L HN 0.112 nan 8.230 nan 0.000 0.467 1035 P HA -0.137 nan 4.420 nan 0.000 0.226 1035 P C 0.852 178.099 177.300 -0.088 0.000 1.153 1035 P CA 1.311 64.410 63.100 -0.002 0.000 0.777 1035 P CB 0.047 31.678 31.700 -0.116 0.000 0.794 1036 H N -1.323 117.665 119.070 -0.138 0.000 2.521 1036 H HA 0.104 4.660 4.556 0.000 0.000 0.286 1036 H C 0.243 175.254 175.328 -0.528 0.000 1.034 1036 H CA 0.674 56.514 56.048 -0.346 0.000 1.278 1036 H CB -0.650 28.779 29.762 -0.555 0.000 1.386 1036 H HN 0.160 nan 8.280 nan 0.000 0.567 1037 F N 0.505 120.543 119.950 0.145 0.000 2.507 1037 F HA 0.305 4.832 4.527 0.000 0.000 0.325 1037 F C -0.569 175.346 175.800 0.192 0.000 1.116 1037 F CA -1.343 56.731 58.000 0.124 0.000 0.930 1037 F CB 1.635 40.645 39.000 0.016 0.000 1.146 1037 F HN -0.158 nan 8.300 nan 0.000 0.447 1038 D N 2.399 123.023 120.400 0.373 0.000 2.441 1038 D HA 0.096 4.737 4.640 0.000 0.000 0.231 1038 D C -1.079 175.467 176.300 0.410 0.000 1.073 1038 D CA -0.272 53.916 54.000 0.312 0.000 0.850 1038 D CB 0.924 41.823 40.800 0.164 0.000 1.062 1038 D HN 0.395 nan 8.370 nan 0.000 0.524 1039 Y N 2.493 122.982 120.300 0.316 0.000 2.436 1039 Y HA 0.380 4.930 4.550 0.000 0.000 0.343 1039 Y C 0.129 176.164 175.900 0.226 0.000 1.008 1039 Y CA 0.523 58.790 58.100 0.277 0.000 1.241 1039 Y CB 0.633 39.198 38.460 0.175 0.000 1.153 1039 Y HN 0.272 nan 8.280 nan 0.000 0.521 1040 T N 2.405 116.867 114.554 -0.154 0.000 3.094 1040 T HA 0.112 4.462 4.350 0.000 0.000 0.373 1040 T C 0.283 174.860 174.700 -0.205 0.000 1.806 1040 T CA -0.142 61.891 62.100 -0.112 0.000 1.107 1040 T CB -0.122 68.767 68.868 0.035 0.000 1.632 1040 T HN 0.562 nan 8.240 nan 0.000 0.488 1041 S N 1.538 116.877 115.700 -0.601 0.000 2.562 1041 S HA 0.113 4.583 4.470 0.000 0.000 0.221 1041 S C 0.560 174.898 174.600 -0.436 0.000 0.975 1041 S CA 0.357 58.038 58.200 -0.865 0.000 0.918 1041 S CB -0.099 62.194 63.200 -1.510 0.000 0.772 1041 S HN 0.698 nan 8.310 nan 0.000 0.531 1042 D N 1.336 121.609 120.400 -0.211 0.000 2.435 1042 D HA 0.147 4.788 4.640 0.000 0.000 0.230 1042 D C -0.198 175.952 176.300 -0.251 0.000 1.215 1042 D CA -0.807 53.039 54.000 -0.257 0.000 0.947 1042 D CB -0.340 40.391 40.800 -0.115 0.000 1.048 1042 D HN 0.103 nan 8.370 nan 0.000 0.512 1043 F N 1.215 120.787 119.950 -0.629 0.000 2.771 1043 F HA -0.066 4.461 4.527 0.000 0.000 0.299 1043 F C 2.528 178.175 175.800 -0.255 0.000 1.177 1043 F CA 0.251 58.099 58.000 -0.253 0.000 1.450 1043 F CB -0.995 38.011 39.000 0.009 0.000 1.114 1043 F HN 0.351 nan 8.300 nan 0.000 0.587 1044 S N -1.101 114.376 115.700 -0.371 0.000 2.522 1044 S HA -0.035 4.435 4.470 0.000 0.000 0.227 1044 S C 1.613 176.246 174.600 0.054 0.000 0.986 1044 S CA 0.502 58.700 58.200 -0.005 0.000 0.929 1044 S CB -0.062 63.191 63.200 0.089 0.000 0.769 1044 S HN 0.404 nan 8.310 nan 0.000 0.529 1045 K N 0.054 120.479 120.400 0.042 0.000 2.380 1045 K HA 0.374 4.694 4.320 0.000 0.000 0.200 1045 K C 1.123 177.784 176.600 0.103 0.000 1.201 1045 K CA 0.528 56.855 56.287 0.067 0.000 0.916 1045 K CB 0.602 33.129 32.500 0.046 0.000 1.187 1045 K HN 0.373 nan 8.250 nan 0.000 0.498 1046 G N 0.979 109.881 108.800 0.169 0.000 3.166 1046 G HA2 0.191 4.152 3.960 0.000 0.000 0.267 1046 G HA3 0.191 4.152 3.960 0.000 0.000 0.267 1046 G C -0.820 174.246 174.900 0.277 0.000 1.256 1046 G CA -0.322 44.890 45.100 0.186 0.000 0.859 1046 G HN 0.202 nan 8.290 nan 0.000 0.590 1047 N N -1.873 116.972 118.700 0.241 0.000 2.162 1047 N HA 0.228 4.968 4.740 0.000 0.000 0.232 1047 N C -1.039 174.636 175.510 0.275 0.000 1.361 1047 N CA -0.236 52.809 53.050 -0.009 0.000 0.786 1047 N CB 0.663 38.840 38.487 -0.517 0.000 1.290 1047 N HN 0.353 nan 8.380 nan 0.000 0.505 1048 F N 1.198 121.328 119.950 0.301 0.000 2.605 1048 F HA 0.646 5.173 4.527 0.000 0.000 0.320 1048 F C -2.169 173.671 175.800 0.067 0.000 1.159 1048 F CA -1.339 56.811 58.000 0.251 0.000 0.999 1048 F CB 1.146 40.299 39.000 0.256 0.000 1.258 1048 F HN -0.004 nan 8.300 nan 0.000 0.464 1049 Y N 6.071 126.159 120.300 -0.353 0.000 2.571 1049 Y HA 0.624 5.174 4.550 0.000 0.000 0.341 1049 Y C -2.280 173.374 175.900 -0.410 0.000 1.076 1049 Y CA -1.716 55.899 58.100 -0.809 0.000 1.029 1049 Y CB 1.741 39.654 38.460 -0.911 0.000 1.308 1049 Y HN 0.459 nan 8.280 nan 0.000 0.461 1050 F N 7.059 126.442 119.950 -0.944 0.000 2.610 1050 F HA 0.476 5.003 4.527 0.000 0.000 0.355 1050 F C -1.958 173.458 175.800 -0.640 0.000 1.140 1050 F CA -1.388 56.304 58.000 -0.514 0.000 1.037 1050 F CB 0.780 39.612 39.000 -0.281 0.000 1.287 1050 F HN 0.478 nan 8.300 nan 0.000 0.457 1051 L N 7.024 127.982 121.223 -0.441 0.000 2.281 1051 L HA 0.665 5.005 4.340 0.000 0.000 0.285 1051 L C -1.302 175.227 176.870 -0.568 0.000 1.074 1051 L CA -0.346 54.285 54.840 -0.348 0.000 0.817 1051 L CB 0.867 43.001 42.059 0.125 0.000 1.168 1051 L HN 0.392 nan 8.230 nan 0.000 0.434 1052 V N 5.688 125.275 119.914 -0.545 0.000 2.350 1052 V HA 0.504 4.624 4.120 0.000 0.000 0.285 1052 V C 0.372 176.239 176.094 -0.377 0.000 1.014 1052 V CA -0.580 61.404 62.300 -0.527 0.000 0.831 1052 V CB 1.289 32.817 31.823 -0.493 0.000 1.000 1052 V HN 0.891 nan 8.190 nan 0.000 0.433 1053 A N 7.687 130.213 122.820 -0.489 0.000 2.354 1053 A HA 0.687 5.008 4.320 0.000 0.000 0.281 1053 A C -2.510 174.834 177.584 -0.401 0.000 1.174 1053 A CA -1.415 50.269 52.037 -0.589 0.000 0.828 1053 A CB 0.087 18.427 19.000 -1.099 0.000 1.099 1053 A HN 0.613 nan 8.150 nan 0.000 0.516 1054 P HA 0.262 nan 4.420 nan 0.000 0.267 1054 P C 1.127 178.320 177.300 -0.178 0.000 1.209 1054 P CA 1.736 64.740 63.100 -0.160 0.000 0.763 1054 P CB 0.855 32.521 31.700 -0.056 0.000 0.816 1055 G N 2.354 111.043 108.800 -0.185 0.000 2.205 1055 G HA2 -0.236 3.724 3.960 0.000 0.000 0.261 1055 G HA3 -0.236 3.724 3.960 0.000 0.000 0.261 1055 G C 0.452 175.171 174.900 -0.302 0.000 0.980 1055 G CA 0.045 45.042 45.100 -0.172 0.000 0.632 1055 G HN 0.847 nan 8.290 nan 0.000 0.533 1056 A N 0.642 123.173 122.820 -0.482 0.000 2.388 1056 A HA 0.729 5.049 4.320 0.000 0.000 0.257 1056 A C 0.879 178.258 177.584 -0.340 0.000 1.095 1056 A CA 1.226 52.736 52.037 -0.879 0.000 0.791 1056 A CB 0.359 18.891 19.000 -0.781 0.000 1.029 1056 A HN 1.668 nan 8.150 nan 0.000 0.489 1057 T N -0.671 113.792 114.554 -0.152 0.000 2.922 1057 T HA 0.425 4.775 4.350 0.000 0.000 0.281 1057 T C 0.006 174.962 174.700 0.426 0.000 1.005 1057 T CA -0.350 61.876 62.100 0.211 0.000 0.982 1057 T CB 0.571 69.606 68.868 0.279 0.000 1.158 1057 T HN 0.677 nan 8.240 nan 0.000 0.566 1058 H N 0.022 119.289 119.070 0.329 0.000 3.118 1058 H HA 0.412 4.968 4.556 0.000 0.000 0.266 1058 H C -1.477 174.152 175.328 0.502 0.000 1.465 1058 H CA -0.320 55.971 56.048 0.405 0.000 1.460 1058 H CB -0.315 29.645 29.762 0.331 0.000 1.661 1058 H HN 0.581 nan 8.280 nan 0.000 0.516 1059 W N 5.277 126.712 121.300 0.225 0.000 3.624 1059 W HA 0.143 4.803 4.660 0.000 0.000 0.312 1059 W C -1.043 175.362 176.519 -0.190 0.000 1.203 1059 W CA -1.904 55.512 57.345 0.118 0.000 1.225 1059 W CB 0.075 29.651 29.460 0.193 0.000 1.321 1059 W HN 0.552 nan 8.180 nan 0.000 0.506 1060 W N 3.134 124.103 121.300 -0.551 0.000 2.341 1060 W HA -0.079 4.581 4.660 0.000 0.000 0.283 1060 W C 2.280 178.128 176.519 -1.117 0.000 1.215 1060 W CA 2.102 58.944 57.345 -0.838 0.000 1.211 1060 W CB -0.333 28.806 29.460 -0.535 0.000 1.131 1060 W HN 0.711 nan 8.180 nan 0.000 0.552 1061 G N -0.823 106.848 108.800 -1.881 0.000 2.442 1061 G HA2 -0.316 3.644 3.960 0.000 0.000 0.219 1061 G HA3 -0.316 3.644 3.960 0.000 0.000 0.219 1061 G C 0.964 175.221 174.900 -1.072 0.000 1.141 1061 G CA 1.240 45.099 45.100 -2.069 0.000 0.763 1061 G HN 0.292 nan 8.290 nan 0.000 0.554 1062 Y N -0.081 119.873 120.300 -0.577 0.000 2.301 1062 Y HA 0.107 4.657 4.550 0.000 0.000 0.295 1062 Y C 2.938 178.434 175.900 -0.674 0.000 1.119 1062 Y CA 0.257 58.200 58.100 -0.261 0.000 1.162 1062 Y CB -0.541 37.849 38.460 -0.118 0.000 1.046 1062 Y HN 0.019 nan 8.280 nan 0.000 0.538 1063 V N 1.905 121.370 119.914 -0.747 0.000 2.490 1063 V HA -0.307 3.813 4.120 0.000 0.000 0.250 1063 V C 2.392 178.174 176.094 -0.519 0.000 1.061 1063 V CA 2.136 63.807 62.300 -1.048 0.000 1.064 1063 V CB -0.778 30.326 31.823 -1.199 0.000 0.670 1063 V HN 0.454 nan 8.190 nan 0.000 0.461 1064 R N -0.126 120.199 120.500 -0.293 0.000 2.127 1064 R HA -0.217 4.123 4.340 0.000 0.000 0.238 1064 R C 2.034 178.206 176.300 -0.214 0.000 1.134 1064 R CA 2.057 58.037 56.100 -0.200 0.000 0.975 1064 R CB -0.885 29.213 30.300 -0.337 0.000 0.865 1064 R HN 0.541 nan 8.270 nan 0.000 0.447 1065 H N -0.139 118.904 119.070 -0.045 0.000 2.462 1065 H HA -0.057 4.499 4.556 0.000 0.000 0.292 1065 H C 1.670 177.203 175.328 0.341 0.000 1.049 1065 H CA 1.180 57.324 56.048 0.159 0.000 1.334 1065 H CB -0.187 29.718 29.762 0.237 0.000 1.404 1065 H HN 0.271 nan 8.280 nan 0.000 0.544 1066 Y N 0.787 121.270 120.300 0.304 0.000 2.224 1066 Y HA -0.120 4.430 4.550 0.000 0.000 0.289 1066 Y C 2.697 178.617 175.900 0.034 0.000 1.146 1066 Y CA 0.060 58.278 58.100 0.196 0.000 1.182 1066 Y CB -0.976 37.572 38.460 0.148 0.000 0.983 1066 Y HN 0.123 nan 8.280 nan 0.000 0.524 1067 I N -1.336 119.330 120.570 0.162 0.000 2.226 1067 I HA -0.339 3.831 4.170 0.000 0.000 0.245 1067 I C 2.350 178.451 176.117 -0.026 0.000 1.100 1067 I CA 1.548 62.854 61.300 0.011 0.000 1.374 1067 I CB -0.633 37.411 38.000 0.073 0.000 1.057 1067 I HN 0.103 nan 8.210 nan 0.000 0.413 1068 Y N 2.172 122.451 120.300 -0.035 0.000 2.165 1068 Y HA -0.314 4.236 4.550 0.000 0.000 0.286 1068 Y C 2.064 177.943 175.900 -0.036 0.000 1.155 1068 Y CA 1.813 59.901 58.100 -0.020 0.000 1.164 1068 Y CB -0.401 38.088 38.460 0.049 0.000 0.978 1068 Y HN 0.210 nan 8.280 nan 0.000 0.513 1069 D N -0.347 119.992 120.400 -0.102 0.000 2.162 1069 D HA -0.035 4.605 4.640 0.000 0.000 0.203 1069 D C 2.160 178.273 176.300 -0.311 0.000 0.967 1069 D CA 1.478 55.363 54.000 -0.192 0.000 0.840 1069 D CB -0.402 40.425 40.800 0.045 0.000 0.972 1069 D HN 0.455 nan 8.370 nan 0.000 0.482 1070 A N 0.223 122.720 122.820 -0.538 0.000 1.956 1070 A HA 0.050 4.370 4.320 0.000 0.000 0.212 1070 A C 1.995 178.999 177.584 -0.967 0.000 1.188 1070 A CA 0.202 51.551 52.037 -1.146 0.000 0.675 1070 A CB -0.509 17.567 19.000 -1.541 0.000 0.845 1070 A HN 0.164 nan 8.150 nan 0.000 0.455 1071 L N 0.589 121.312 121.223 -0.833 0.000 2.079 1071 L HA -0.029 4.311 4.340 0.000 0.000 0.210 1071 L C -1.075 175.405 176.870 -0.649 0.000 1.081 1071 L CA 2.023 56.304 54.840 -0.931 0.000 0.752 1071 L CB -1.024 40.628 42.059 -0.677 0.000 0.896 1071 L HN 0.159 nan 8.230 nan 0.000 0.433 1072 P HA -0.160 nan 4.420 nan 0.000 0.225 1072 P C 0.714 177.448 177.300 -0.944 0.000 1.148 1072 P CA 1.296 64.013 63.100 -0.638 0.000 0.779 1072 P CB -0.125 31.223 31.700 -0.586 0.000 0.780 1073 Y N -2.612 117.323 120.300 -0.609 0.000 2.546 1073 Y HA 0.100 4.650 4.550 0.000 0.000 0.287 1073 Y C 0.988 176.983 175.900 0.159 0.000 1.158 1073 Y CA 0.067 58.074 58.100 -0.155 0.000 1.307 1073 Y CB -0.364 38.170 38.460 0.122 0.000 1.036 1073 Y HN -0.156 nan 8.280 nan 0.000 0.532 1074 F N -0.485 119.163 119.950 -0.502 0.000 2.377 1074 F HA 0.287 4.815 4.527 0.000 0.000 0.328 1074 F C 0.213 175.177 175.800 -1.395 0.000 1.094 1074 F CA -1.852 55.443 58.000 -1.177 0.000 1.093 1074 F CB 0.267 38.210 39.000 -1.761 0.000 1.214 1074 F HN -0.036 nan 8.300 nan 0.000 0.518 1075 F N 0.174 119.352 119.950 -1.287 0.000 2.844 1075 F HA -0.244 4.283 4.527 0.000 0.000 0.288 1075 F C 1.136 176.647 175.800 -0.481 0.000 0.732 1075 F CA 0.157 57.693 58.000 -0.774 0.000 1.378 1075 F CB -2.313 36.414 39.000 -0.456 0.000 1.597 1075 F HN 0.625 nan 8.300 nan 0.000 0.376 1076 H N -1.015 118.120 119.070 0.107 0.000 2.648 1076 H HA 0.217 4.773 4.556 0.000 0.000 0.265 1076 H C 0.739 176.221 175.328 0.257 0.000 0.961 1076 H CA 0.348 56.535 56.048 0.232 0.000 1.185 1076 H CB 0.483 30.385 29.762 0.234 0.000 1.449 1076 H HN 0.220 nan 8.280 nan 0.000 0.523 1077 E N 1.758 122.132 120.200 0.289 0.000 2.259 1077 E HA 0.126 4.476 4.350 0.000 0.000 0.281 1077 E C 0.918 177.608 176.600 0.149 0.000 1.037 1077 E CA -0.305 56.226 56.400 0.218 0.000 0.854 1077 E CB 1.419 31.188 29.700 0.115 0.000 1.051 1077 E HN 0.257 nan 8.360 nan 0.000 0.409 1078 L N 1.360 122.647 121.223 0.106 0.000 3.865 1078 L HA -0.288 4.052 4.340 0.000 0.000 0.408 1078 L C 0.803 177.611 176.870 -0.104 0.000 1.209 1078 L CA 0.602 55.441 54.840 -0.001 0.000 0.940 1078 L CB -1.697 40.363 42.059 0.001 0.000 1.971 1078 L HN 0.600 nan 8.230 nan 0.000 0.899 1079 E N -0.845 119.346 120.200 -0.015 0.000 2.371 1079 E HA 0.178 4.528 4.350 0.000 0.000 0.257 1079 E C 0.616 177.068 176.600 -0.247 0.000 1.134 1079 E CA -0.653 55.710 56.400 -0.061 0.000 0.919 1079 E CB 0.653 30.435 29.700 0.138 0.000 1.025 1079 E HN 0.266 nan 8.360 nan 0.000 0.438 1080 H N -0.271 118.783 119.070 -0.026 0.000 2.563 1080 H HA 0.097 4.654 4.556 0.000 0.000 0.264 1080 H C 0.162 175.398 175.328 -0.153 0.000 0.957 1080 H CA 0.216 56.214 56.048 -0.083 0.000 1.173 1080 H CB 0.179 29.884 29.762 -0.095 0.000 1.420 1080 H HN 0.438 nan 8.280 nan 0.000 0.551 1081 H N 0.275 119.307 119.070 -0.063 0.000 2.505 1081 H HA 0.063 4.619 4.556 0.000 0.000 0.355 1081 H C -0.118 175.079 175.328 -0.218 0.000 1.179 1081 H CA -0.171 55.749 56.048 -0.213 0.000 1.343 1081 H CB 1.320 30.756 29.762 -0.543 0.000 1.501 1081 H HN 0.306 nan 8.280 nan 0.000 0.569 1082 H N 2.264 121.290 119.070 -0.074 0.000 2.908 1082 H HA 0.194 4.750 4.556 0.000 0.000 0.269 1082 H C -0.606 174.741 175.328 0.032 0.000 1.303 1082 H CA -0.281 55.757 56.048 -0.016 0.000 1.341 1082 H CB -0.301 29.468 29.762 0.012 0.000 1.519 1082 H HN 0.562 nan 8.280 nan 0.000 0.505 1083 H N 2.954 122.134 119.070 0.184 0.000 2.679 1083 H HA 0.234 4.790 4.556 0.000 0.000 0.367 1083 H C -0.630 174.651 175.328 -0.078 0.000 1.162 1083 H CA -1.036 54.937 56.048 -0.126 0.000 1.181 1083 H CB 1.723 31.315 29.762 -0.282 0.000 1.693 1083 H HN 0.679 nan 8.280 nan 0.000 0.538 1084 H N 2.197 121.125 119.070 -0.236 0.000 2.595 1084 H HA 0.232 4.788 4.556 0.000 0.000 0.313 1084 H C -0.308 174.793 175.328 -0.379 0.000 1.023 1084 H CA -0.820 55.106 56.048 -0.203 0.000 1.218 1084 H CB 0.809 30.514 29.762 -0.096 0.000 1.403 1084 H HN 0.503 nan 8.280 nan 0.000 0.477 1085 H N 0.000 119.102 119.070 0.053 0.000 2.539 1085 H HA 0.000 4.556 4.556 0.000 0.000 0.296 1085 H CA 0.000 55.934 56.048 -0.190 0.000 1.023 1085 H CB 0.000 29.498 29.762 -0.440 0.000 1.292 1085 H HN 0.000 nan 8.280 nan 0.000 0.496